Index No.

Chemical Formula
Compound Name CAS # Chemical Family
Vcosmo, A3
COSMO Segments Pre-opt tool
Temp. (K)
ln Pvap
1
CH4
METHANE 74-82-8 n-Alkanes
37.95554
212
MS Forci
te
111.66 12.4145
2
C2H6
ETHANE 74-84-0 n-Alkanes
58.80969
338
Amber8
184.55 12.9668
3
C3H8
PROPANE 74-98-6 n-Alkanes
80.70296
438
None
231.11 12.1654
4
C4H10-2 ISOBUTANE
75-28-5 Methylalkanes 103.40846
506
None
261.43 11.8708
5
C4H10-1 N-BUTANE
106-97-8
n-Alkanes
102.43321
550
None
272.65 11.9626
6
C5H12-1 N-PENTANE
109-66-0
n-Alkanes
124.30210
653
None
309.22 11.7704
7
C5H12-2 2-METHYL-BUTANE 78-78-4 Methylalkanes 124.67696
610
None
300.99 11.7313
8
C5H12-3 2,2-DIMETHYL-PROPANE
463-82-1
Dimethylalkanes 125.3354
7
520
None
282.65 12.0179
9
C6H14-1 N-HEXANE
110-54-3
n-Alkanes
146.12927
754
None
341.88 11.6978
10
C6H14-2 2-METHYL-PENTANE
107-83-5
Methylalkanes 146.4746
1
715
None
333.41 11.6178
11
C6H14-3 3-METHYL-PENTANE
96-14-0 Methylalkanes 145.62074
696
None
336.42 11.5874
12
C6H14-4 2,2-DIMETHYL-BUTANE
75-83-2 Dimethylalkanes 146.22012
620
None
322.88 12.0563
13
C6H14-5 2,3-DIMETHYL-BUTANE
79-29-8 Dimethylalkanes 145.97466
670
None
331.13 11.7218
14
C7H16-1 N-HEPTANE
142-82-5
n-Alkanes
167.98102
859
None
371.58 11.5734
15
C7H16-2 2-METHYLHEXANE 591-76-4
Methylalkanes 168.45948
825
None
363.20 11.5113
16
C7H16-3 3-METHYLHEXANE 589-34-4
Methylalkanes 167.57786
808
None
365.00 11.5467
17
C7H16-8 3-ETHYLPENTANE 617-78-7
Other-alkanes 168.23201
744
None
366.62 11.5673
18
C7H16-4 2,2-DIMETHYLPENTANE
590-35-2
Dimethylalkanes 168.0707
4
727
None
352.34 11.9464
19
C7H16-5 2,3-DIMETHYLPENTANE
565-59-3
Dimethylalkanes 167.0200
1
760
None
362.93 11.7054
20
C7H16-6 2,4-DIMETHYLPENTANE
108-08-7
Dimethylalkanes 168.8285
9
758
None
353.64 11.3919
21
C7H16-7 3,3-DIMETHYLPENTANE
562-49-2
Dimethylalkanes 166.6467
1
721
None
359.21 12.1520
22
C7H16-9 2,2,3-TRIMETHYLBUTANE 464-06-2
Other-alkanes 166.6378
5
687
None
354.03 12.1591
23
C8H18-1 N-OCTANE
111-65-9
n-Alkanes
189.79275
958
None
398.83 11.6796
24
C8H18-2 2-METHYLHEPTANE 592-27-8
Methylalkanes 190.50564
932
None
390.80 11.4374
25
C8H18-3 3-METHYLHEPTANE 589-81-1
Methylalkanes 189.39249
919
None
392.08 11.4513
26
C8H18-4 4-METHYLHEPTANE 589-53-7
Methylalkanes 189.54530
916
None
390.86 11.3600
27
C8H18-11
3-ETHYLHEXANE 619-99-8
Other-alkanes 190.3137
8
854
None
391.69 11.3972
28
C8H18-5 2,2-DIMETHYLHEXANE
590-73-8
Dimethylalkanes 189.6427
6
831
None
379.99 11.7878
29
C8H18-6 2,3-DIMETHYLHEXANE
584-94-1
Dimethylalkanes 188.9770
5
862
None
388.76 11.4676

30
C8H18-7 2,4-DIMETHYLHEXANE
589-43-5
Dimethylalkanes 189.9369
2
844
None
382.58 11.3709
31
C8H18-8 2,5-DIMETHYLHEXANE
592-13-2
Dimethylalkanes 190.1859
9
866
None
382.26 11.2911
32
C8H18-9 3,3-DIMETHYLHEXANE
563-16-6
Dimethylalkanes 188.4088
0
817
None
385.12 11.9834
33
C8H18-10
3,4-DIMETHYLHEXANE
583-48-2
Dimethylalkanes
187.44909
805
None
390.88 11.5870
34
C8H18-16
2-METHYL-3-ETHYLPENTANE 609-26-7
Other-alkanes
189.24398
789
None
388.80 11.5119
35
C8H18-17
3-METHYL-3-ETHYLPENTANE 1067-08-9
Other-alkanes
187.57068
782
None
391.42 12.1431
36
C8H18-12
2,2,3-TRIMETHYLPENTANE 564-02-3
Other-alkanes
187.69193
775
None
383.00 12.1090
37
C8H18-13
2,2,4-TRIMETHYLPENTANE 540-84-1
Other-alkanes
191.13904
774
None
372.39 11.6942
38
C8H18-14
2,3,3-TRIMETHYLPENTANE 560-21-4
Other-alkanes
186.70317
768
None
387.92 12.2183
39
C8H18-15
2,3,4-TRIMETHYLPENTANE 565-75-3
Other-alkanes
188.14286
795
None
386.62 11.6607
40
C8H18 2,2,3,3-TETRAMETHYLBUTANE
594-82-1
Other-alkanes
186.49039
726
None
379.44 12.5806
41
C9H20-1 N-NONANE
111-84-2
n-Alkanes
211.69954
1064
None
423.97 11.4903
42
C9H20-4 2,2,5-TRIMETHYLHEXANE 3522-94-9
Other-alkanes 212.4674
0
886
None
397.24 11.5039
43
C10H22-2
3,3,5-TRIMETHYLHEPTANE 7154-80-5
Other-alkanes
231.01034
945
None
428.83 11.7396
44
C9H20-D4
2,4,4-TRIMETHYLHEXANE 16747-30-1
Other-alkanes
210.09003
862
None
403.81 11.7303
45
C9H20-5 3,3-DIETHYLPENTANE
1067-20-5
Other-alkanes 208.7613
6
848
Amber8 419.34 12.1240
46
C9H20-6 2,2,3,3-TETRAMETHYLPENTANE
7154-79-2
Other-alkanes
205.62768
820
MS Forcite
413.44 12.8474
47
C9H20-7 2,2,3,4-TETRAMETHYLPENTANE
1186-53-4
Other-alkanes
208.09922
815
None
406.18 12.1194
48
C9H20-8 2,2,4,4-TETRAMETHYLPENTANE
1070-87-7
Other-alkanes
210.99379
810
None
395.44 12.1714
49
C9H20-9 2,3,3,4-TETRAMETHYLPENTANE
16747-38-9
Other-alkanes
207.60279
828
None
414.70 12.3435
50
C30H62-D1
SQUALANE
111-01-3
Other-alkanes 668.5452
5
3013
Amber8 720.00 11.4122
51
C10H22-1
N-DECANE
124-18-5
n-Alkanes
233.4834
2
1167
None
447.31 11.7025
52
C10H22-3
2,2,3,3-TETRAMETHYLHEXANE
13475-81-5
Other-al
kanes 227.88061
929
None
433.46 12.6611
53
C10H22-4
2,2,5,5-TETRAMETHYLHEXANE
1071-81-4
Other-al
kanes 234.65153
896
None
410.61 11.7654
54
C11H24 N-UNDECANE
1120-21-4
n-Alkanes
255.39367
1268
None
469.08 11.4476
55
C12H26 N-DODECANE
112-40-3
n-Alkanes
276.86058
1371
None
489.47 11.5491
56
C13H28 N-TRIDECANE
629-50-5
n-Alkanes
299.23610
1501
None
508.62 11.3858
57
C14H30 N-TETRADECANE 629-59-4
n-Alkanes
321.26017
1618
None
526.73 11.6863
58
C15H32 N-PENTADECANE 629-62-9
n-Alkanes
342.77872
1715
None
543.84 11.4278
59
C16H34 N-HEXADECANE
544-76-3
n-Alkanes
364.78139
1797
None
560.01 11.7335

60
C17H36 N-HEPTADECANE 629-78-7
n-Alkanes
386.48955
1916
None
575.30 11.7864
61
C18H38 N-OCTADECANE
593-45-3
n-Alkanes
408.23721
2026
None
589.86 11.7178
62
C19H40 N-NONADECANE
629-92-5
n-Alkanes
430.23537
2124
None
603.05 11.8850
63
C10H22-E1
2,2-DIMETHYL-OCTANE
15869-87-1
Dimethylalkanes
233.55221
1041
None
430.05 11.6108
64
C20H42 N-EICOSANE
112-95-8
n-Alkanes
452.32490
2244
None
616.93 11.8808
65
C21H44 N-HENEICOSANE 629-94-7
n-Alkanes
473.96130
2352
None
629.65 11.8771
66
C22H46 N-DOCOSANE
629-97-0
n-Alkanes
495.48292
2455
None
641.75 12.0037
67
C23H48 N-TRICOSANE
638-67-5
n-Alkanes
518.00767
2568
None
653.35 11.9643
68
C24H50 N-TETRACOSANE 646-31-1
n-Alkanes
539.18725
2661
None
664.45 11.9971
69
C25H52 N-PENTACOSANE 629-99-2
n-Alkanes
561.33331
2749
None
675.05 12.0520
70
C26H54 N-HEXACOSANE
630-01-3
n-Alkanes
583.28123
2861
None
685.35 12.1034
71
C27H56 N-HEPTACOSANE 593-49-7
n-Alkanes
605.51830
2952
None
695.25 12.0223
74
C10H22-E3
3-METHYLNONANE 5911-04-6
Methylalkanes 232.9443
5
1129
None
440.95 11.3410
75
C10H22-E2
2-METHYLNONANE 871-83-0
Methylalkanes 234.1778
3
1135
None
440.15 11.3664
76
C10H22-E4
4-METHYLNONANE 17301-94-9
Methylalkanes 233.2071
5
1123
None
438.85 11.3304
77
C10H22-E5
5-METHYLNONANE 15869-85-9
Methylalkanes 233.0549
4
1131
None
438.30 11.1928
78
C16H34-D1
2,2,4,4,6,8,8-HEPTAMETHYLNONANE 09/04/4390
Other-al
kanes 362.71312
1305
Amber8 519.50 11.5821
79
C9H20-D1
2-METHYLOCTANE 3221-61-2
Methylalkanes 211.9603
6
1035
None
416.43 11.4072
80
C9H20-D2
3-METHYLOCTANE 2216-33-3
Methylalkanes 211.1229
7
1021
None
417.38 11.3922
81
C9H20-D3
4-METHYLOCTANE 2216-34-4
Methylalkanes 211.2102
4
1022
None
415.59 11.3202
82
C9H20-E5
3-ETHYLHEPTANE 15869-80-4
Other-alkanes 212.1032
5
965
None
416.35 11.3185
83
C9H20-E1
2,2-DIMETHYLHEPTANE
1071-26-7
Dimethylalkanes
211.90529
938
None
405.84 11.6939
84
C12H26-D1
3-METHYLUNDECANE
1002-43-3
Methylalkanes
276.74474
1328
None
483.95 11.4053
86
C4H8-4 CYCLOBUTANE
287-23-0
Cycloalkanes
90.19048
466
None
285.66 11.9927
87
C5H10-1 CYCLOPENTANE
287-92-3
Cycloalkanes
109.29349
571
None
322.40 12.0286
88
C6H12-2 METHYLCYCLOPENTANE
96-37-7 Alkylcyclopentanes
132.2539
1
646
None
344.96 11.8455
89
C7H14-5 ETHYLCYCLOPENTANE
1640-89-7
Alkylcyclopentanes
153.80035
724
None
376.62 11.7854
90
C7H14-2 1,1-DIMETHYLCYCLOPENTANE
1638-26-2
Alkylcyclopentan
es
154.57395
644
None
361.00 12.2170
91
C7H14-3 CIS-1,2-DIMETHYLCYCLOPENTANE
1192-18-3
Alkylcyclopentan
es
154.26626
698
None
372.68 11.8104
92
C7H14-4 TRANS-1,2-DIMETHYLCYCLOPENTANE 822-50-4
Alkylcyclopentan
es
153.35225
702
None
365.02 11.6242

93
C7H14-E2
CIS-1,3-DIMETHYLCYCLOPENTANE
2532-58-3
Alkylcyc
lopentanes
154.59733
727
None
363.92 11.6410
94
C7H14-E3
TRANS-1,3-DIMETHYLCYCLOPENTANE 1759-58-6
Alkylcyc
lopentanes
153.37086
709
None
364.88 11.5919
95
C8H16-14
N-PROPYLCYCLOPENTANE
2040-96-2
Alkylcyclopentan
es
175.90846
831
None
404.11 11.7275
96
C8H16-15
ISOPROPYLCYCLOPENTANE 3875-51-2
Alkylcyclopentan
es
175.85652
771
None
399.58 11.6918
97
C8H16-13
1-METHYL-1-ETHYLCYCLOPENTANE
16747-50-5
Alkylcyc
lopentanes
174.60609
743
None
394.67 12.1452
98
C9H18-D1
N-BUTYLCYCLOPENTANE
2040-95-1
Alkylcyclopentan
es
197.29594
939
None
429.75 11.6894
99
C6H12-1 CYCLOHEXANE
110-82-7
Cycloalkanes
129.72191
595
None
353.87 12.0364
100
C7H14-6 METHYLCYCLOHEXANE
108-87-2
Alkylcyclohexanes
150.41849
708
None
374.08 11.8271
101
C8H16-8 ETHYLCYCLOHEXANE
1678-91-7
Alkylcyclohexanes
171.74131
801
None
404.95 11.8517
102
C8H16-1 1,1-DIMETHYLCYCLOHEXANE 590-66-9
Alkylcyclohexanes
171.50931
736
None
392.70 12.2287
103
C8H16-2 CIS-1,2-DIMETHYLCYCLOHEXANE
2207-01-4
Alkylcyclohexane
s
173.55031
753
None
402.94 12.0045
104
C8H16-3 TRANS-1,2-DIMETHYLCYCLOHEXANE 6876-23-9
Alkylcyclohexane
s
172.40394
758
None
396.58 11.7544
105
C8H16-4 CIS-1,3-DIMETHYLCYCLOHEXANE
638-04-0
Alkylcyclohexane
s
171.97075
782
None
393.24 11.6166
106
C8H16-5 TRANS-1,3-DIMETHYLCYCLOHEXANE 2207-03-6
Alkylcyclohexane
s
172.94657
797
None
397.61 11.8256
107
C8H16-6 CIS-1,4-DIMETHYLCYCLOHEXANE
624-29-3
Alkylcyclohexane
s
172.88107
792
None
397.47 11.7253
108
C8H16-7 TRANS-1,4-DIMETHYLCYCLOHEXANE 2207-04-7
Alkylcyclohexane
s
172.03727
755
None
392.51 11.6189
109
C9H18 1-TRANS-3,5-TRIMETHYLCYCLOHEXANE
1795-26-2
Alkylcyc
lohexanes
194.85730
858
None
413.70 11.5430
110
C9H18-1 N-PROPYLCYCLOHEXANE
1678-92-8
Alkylcyclohexanes
193.55737
908
None
429.90 11.8200
111
C9H18-2 ISOPROPYLCYCLOHEXANE
696-29-7
Alkylcyclohexanes
193.43760
832
None
427.91 11.8219
112
C10H20-D4
1,2,3,4-TETRAMETHYLCYCLOHEXANE 3726-45-2
Alkylcyc
lohexanes
214.51072
863
None
449.20 12.0841
113
C10H20-1
N-BUTYLCYCLOHEXANE
1678-93-9
Alkylcyclohexane
s
214.73017
1013
None
454.13 11.7044
114
C10H18-1
CIS-DECALIN
493-01-6
Multiring-cycloalkanes
200.93227
866
None
468.97 12.4117
115
C10H18-2
TRANS-DECALIN 493-02-7
Multiring-cycloalkanes
198.10631
871
None
460.46 11.8915
116
C12H22 BICYCLOHEXYL
92-51-3 Multiring-cycloalkanes 240.19773
1020
None
512.19 11.8912
117
C10H20-D3
1,1-DIETHYLCYCLOHEXANE 78-01-3 Alkylcyclohexanes
213.15793
880
None
449.82 12.2125
118
C16H32-1
N-DECYLCYCLOHEXANE
1795-16-0
Alkylcyclohexane
s
345.56360
1649
None
570.75 11.8102
119
C7H14-1 CYCLOHEPTANE
291-64-5
Cycloalkanes
149.98349
698
MS Forcite
391.94 12.1848
120
C8H16-D6
CYCLOOCTANE
292-64-8
Cycloalkanes
171.3868
9
812
None
424.29 12.2563
121
C9H20-E2
2,6-DIMETHYLHEPTANE
1072-05-5
Dimethylalkanes
212.90544
982
None
408.36 11.2364
122
C9H20-E3
2,2-DIMETHYL-3-ETHYLPENTANE
16747-32-3
Other-al
kanes 210.37489
839
None
406.99 11.9130

123
C9H20-E4
2,4-DIMETHYL-3-ETHYLPENTANE
1068-87-7
Other-al
kanes 209.47015
865
None
409.87 11.5233
124
C2H4
ETHYLENE
74-85-1 1-Alkenes
53.92983
257
None
169.41 11.7377
125
C3H6-2 PROPYLENE
115-07-1
1-Alkenes
75.60203
382
None
225.46 11.6896
126
C4H8-1 1-BUTENE
106-98-9
1-Alkenes
97.45523
492
None
266.90 11.5199
127
C4H8-2 CIS-2-BUTENE
590-18-1
2,3,4-Alkenes 95.66768
483
None
276.87 11.7219
128
C4H8-3 TRANS-2-BUTENE 624-64-6
2,3,4-Alkenes 96.22580
490
None
274.03 11.7835
129
C4H8-5 ISOBUTYLENE
115-11-7
Methylalkenes 97.75945
462
None
266.25 11.6355
130
C5H10-2 1-PENTENE
109-67-1
1-Alkenes
119.25272
596
None
303.11 11.4182
131
C5H10-3 CIS-2-PENTENE 627-20-3
2,3,4-Alkenes 117.93431
604
None
310.08 11.5368
132
C5H10-4 TRANS-2-PENTENE 646-04-8
2,3,4-Alkenes 118.19817
600
None
309.49 11.6143
133
C5H10-5 2-METHYL-1-BUTENE
563-46-2
Methylalkenes 118.2696
1
572
None
304.31 11.6435
134
C5H10-7 3-METHYL-1-BUTENE
563-45-1
Methylalkenes 119.0080
1
572
None
293.21 11.3489
135
C5H10-6 2-METHYL-2-BUTENE
513-35-9
Methylalkenes 117.6583
9
574
None
311.71 11.9314
136
C6H12-3 1-HEXENE
592-41-6
1-Alkenes
141.28793
704
None
336.63 11.3386
137
C6H12-4 CIS-2-HEXENE
7688-21-3
2,3,4-Alkenes 139.86727
708
None
342.03 11.4290
138
C6H12-5 TRANS-2-HEXENE 4050-45-7
2,3,4-Alkenes 140.36223
708
None
341.02 11.5222
139
C6H12-6 CIS-3-HEXENE
7642-09-3
2,3,4-Alkenes 139.52032
680
None
339.60 11.2958
140
C6H12-7 TRANS-3-HEXENE 13269-52-8
2,3,4-Alkenes 139.33598
682
None
340.24 11.5340
141
C6H12-D2
2-METHYL-1-PENTENE
763-29-1
Methylalkenes
140.80428
677
Amber8 335.25 11.5524
142
C6H12-E3
3-METHYL-1-PENTENE
760-20-3
Methylalkenes
139.81529
656
None
327.33 11.2949
143
C6H12-D3
4-METHYL-1-PENTENE
691-37-2
Methylalkenes
141.58097
648
None
327.01 11.2422
144
C6H12-8 2-METHYL-2-PENTENE
625-27-4
Methylalkenes 139.9036
7
671
None
340.45 11.6690
145
C6H12-9 3-METHYL-CIS-2-PENTENE 922-62-3
Methylalkenes 140.0488
9
655
None
340.85 11.6578
146
C7H14-E6
4-METHYL-1-HEXENE
3769-23-1
Methylalkenes
162.36218
743
None
359.88 11.2565
147
C6H12-11
4-METHYL-CIS-2-PENTENE 691-38-3
Methylalkenes
139.43535
663
None
329.53 11.3134
148
C6H12-12
4-METHYL-TRANS-2-PENTENE
674-76-0
Methylal
kenes 139.65728
670
None
331.75 11.4960
149
C6H12-D1
2-ETHYL-1-BUTENE
760-21-4
Ethyl/higher-alk
enes
141.53640
615
None
337.82 11.5749
150
C6H12-13
2,3-DIMETHYL-1-BUTENE 563-78-0
Ethyl/higher-alk
enes
140.49120
632
None
328.76 11.5081
151
C6H12-15
3,3-DIMETHYL-1-BUTENE 558-37-2
Ethyl/higher-alk
enes
141.15004
587
None
314.40 11.7240
152
C6H12-14
2,3-DIMETHYL-2-BUTENE 563-79-1
Ethyl/higher-alk
enes
138.04887
647
None
346.35 12.0093

153
C7H14-E7
2-ETHYL-1-PENTENE
3404-71-5
Ethyl/higher-alk
enes
161.50438
772
None
367.15 11.4700
154
C7H14-7 1-HEPTENE
592-76-7
1-Alkenes
163.39637
808
None
366.79 11.2932
155
C7H14-D1
CIS-2-HEPTENE 6443-92-1
2,3,4-Alkenes 161.7888
0
809
None
371.56 11.3563
156
C7H14-E4
TRANS-2-HEPTENE 14686-13-6
2,3,4-Alkenes 162.0316
4
812
None
371.10 11.4160
157
C7H14-E5
TRANS-3-HEPTENE 14686-14-7
2,3,4-Alkenes 161.7489
6
811
None
368.82 11.3340
158
C7H14-E9
2-METHYL-1-HEXENE
6094-06-2
Methylalkenes
163.22273
777
None
364.99 11.3655
159
C7H14-E8
3-ETHYL-1-PENTENE
4038-04-4
Ethyl/higher-alk
enes
161.74149
741
None
357.26 11.2417
160
C7H14-E10
3-METHYL-1-HEXENE
3404-61-3
Methylalkenes
162.21753
769
None
357.05 11.2014
161
C7H14-8 2,3,3-TRIMETHYL-1-BUTENE
594-56-9
Ethyl/higher-alk
enes
161.26701
654
None
351.04 11.9540
162
C7H14-D2
CIS-3-HEPTENE 06/10/7642
2,3,4-Alkenes 161.3919
4
795
None
368.90 11.3926
163
C8H16-16
1-OCTENE
111-66-0
1-Alkenes
185.2402
1
911
None
394.44 11.3181
164
C8H16-17
TRANS-2-OCTENE 13389-42-9
2,3,4-Alkenes 184.1088
3
921
None
398.15 11.3938
165
C8H16-D4
2,4,4-TRIMETHYL-1-PENTENE
107-39-1
Ethyl/hi
gher-alkenes
185.00253
730
None
374.59 11.7526
166
C8H16-D5
2,4,4-TRIMETHYL-2-PENTENE
107-40-4
Ethyl/hi
gher-alkenes
182.63931
777
None
378.06 11.8029
167
C8H16-D1
2-ETHYL-1-HEXENE
1632-16-2
Ethyl/higher-alk
enes
185.45244
834
None
393.15 11.2676
168
C9H18-3 1-NONENE
124-11-8
1-Alkenes
207.44386
1022
None
420.02 11.2691
169
C10H20-5
1-DECENE
872-05-9
1-Alkenes
229.2500
3
1136
None
443.75 11.2750
170
C11H22-2
1-UNDECENE
821-95-4
1-Alkenes
251.4865
2
1236
None
465.82 11.3001
171
C12H24-2
1-DODECENE
112-41-4
1-Alkenes
273.2251
5
1344
None
486.51 11.2504
172
C13H26-2
1-TRIDECENE
2437-56-1
1-Alkenes
295.1880
3
1425
None
505.93 11.3871
173
C14H28-2
1-TETRADECENE 1120-36-1
1-Alkenes
317.5805
0
1555
None
524.25 11.3170
174
C15H30-2
1-PENTADECENE 13360-61-7
1-Alkenes
339.7216
7
1666
None
541.61 11.3623
175
C16H32-2
1-HEXADECENE
629-73-2
1-Alkenes
361.1702
5
1772
None
558.02 11.4382
176
C18H36-1
1-OCTADECENE
112-88-9
1-Alkenes
403.7208
1
1934
MS Forcite
587.97 11.6795
177
C8H16-D10
6-METHYL-1-HEPTENE
5026-76-6
Methylalkenes
185.62783
864
None
386.35 11.1037
178
C5H8-1 CYCLOPENTENE
142-29-0
Cycloalkenes
103.30457
555
None
317.38 11.7109
179
C6H10-2 CYCLOHEXENE
110-83-8
Cycloalkenes
121.82564
592
None
356.12 11.9071
180
C7H12 CYCLOHEPTENE
628-92-2
Cycloalkenes
144.38895
683
None
387.50 11.8616
181
C8H14 CYCLOOCTENE
931-88-4
Cycloalkenes
164.03773
759
None
416.15 12.0511
182
C8H16-D7
CIS-2-OCTENE
7642-04-8
2,3,4-Alkenes 183.6207
3
915
None
398.79 11.3170

183
C8H16-D2
TRANS-3-OCTENE 14919-01-8
2,3,4-Alkenes 183.7902
3
919
None
396.45 11.3418
184
C8H16-D8
CIS-4-OCTENE
7642-15-1
2,3,4-Alkenes 182.8423
0
894
None
395.69 11.1803
185
C8H16-D3
TRANS-4-OCTENE 14850-23-8
2,3,4-Alkenes 184.2785
4
925
None
395.41 11.2021
186
C8H16-D9
CIS-3-OCTENE
14850-22-7
2,3,4-Alkenes 183.3255
5
902
None
396.05 11.2894
187
C17H34-D1
1-HEPTADECENE 6765-39-5
1-Alkenes
383.1421
9
1867
Amber8 573.48 11.5227
188
C19H38-D1
1-NONADECENE
18435-45-5
1-Alkenes
427.7510
6
2089
None
602.17 11.5883
189
C20H40-D1
1-EICOSENE
3452-07-1
1-Alkenes
449.3629
4
2203
None
615.54 11.6431
190
C8H12 VINYLCYCLOHEXENE
100-40-3
Cycloalkenes
160.9375
0
727
None
401.00 11.5177
191
C6H10-D1
1-METHYLCYCLOPENTENE
693-89-0
Cycloalkenes
125.46571
633
None
348.64 11.8923
192
C6H10-D2
3-METHYLCYCLOPENTENE
1120-62-3
Cycloalkenes
125.22937
602
None
338.05 11.5384
193
C6H10-D3
4-METHYLCYCLOPENTENE
1759-81-5
Cycloalkenes
125.62004
596
None
338.82 11.5263
194
C8H16-E1
2,3-DIMETHYL-1-HEXENE 16746-86-4
Ethyl/higher-alk
enes
183.70050
828
None
383.65 11.3113
195
C10H16-D1
D-LIMONENE
5989-27-5
Terpenes
205.3149
5
868
None
450.60 11.7231
196
C10H16-D4
TERPINOLENE
586-62-9
Terpenes
202.5267
5
920
None
460.00 11.9394
197
C9H14 PROPENYL-CYCLOHEXENE
13511-13-2
Cycloalkenes
181.3257
9
819
None
431.65 11.6126
198
C3H4-1 PROPADIENE
463-49-0
Dialkenes
69.82226
308
None
238.65 11.6855
199
C4H6-3 1,2-BUTADIENE 590-19-2
Dialkenes
90.77537
433
None
284.00 12.0175
200
C4H6-4 1,3-BUTADIENE 106-99-0
Dialkenes
91.73714
426
Amber8 268.74 11.5708
201
C5H8-2 1,2-PENTADIENE 591-95-7
Dialkenes
112.39657
532
None
318.01 11.8781
202
C5H8
CIS-1,3-PENTADIENE
1574-41-0
Dialkenes
112.3009
2
540
None
317.22 11.3486
203
C5H8-3 1-TRANS-3-PENTADIENE
2004-70-8
Dialkenes
113.2749
3
537
None
315.17 11.3151
204
C5H8-4 1,4-PENTADIENE 591-93-5
Dialkenes
114.04961
536
None
299.11 11.0014
205
C5H8-E4 2,3-PENTADIENE 591-96-8
Dialkenes
111.48614
565
None
321.40 11.9785
206
C5H8-6 2-METHYL-1,3-BUTADIENE 78-79-5 Dialkenes
113.20828
517
None
307.21 11.4743
207
C6H10-1 1,5-HEXADIENE 592-42-7
Dialkenes
136.09320
630
None
332.61 11.0461
208
C5H8-7 3-METHYL-1,2-BUTADIENE 598-25-4
Dialkenes
113.6873
8
525
None
314.00 11.9252
209
C6H8-E2 METHYLCYCLOPENTADIENE 26519-91-5
Dialkenes
118.9304
3
563
None
345.93 11.4981
210
C6H10-E8
1,4-HEXADIENE 592-45-0
Dialkenes
134.9873
5
639
None
338.15 11.0671
211
C6H10-E5
TRANS,TRANS-2,4-HEXADIENE
5194-51-4
Dialkene
s
134.21825
637
None
355.05 11.6469
212
C5H6
CYCLOPENTADIENE 542-92-7
Dialkenes
96.95887
451
None
314.65 11.1030

213
C10H12-D0
DICYCLOPENTADIENE
77-73-6 Dialkenes
175.3935
2
783
Amber8 443.00 11.2977
214
C10H16-E2
ALPHA-PHELLANDRENE
99-83-2 Terpenes
204.0220
9
864
None
448.15 11.6725
215
C10H16-E3
BETA-PHELLANDRENE
555-10-2
Terpenes
203.82435
848
None
447.15 11.5601
216
C6H10-E3
2,3-DIMETHYL-1,3-BUTADIENE
513-81-5
Dialkene
s
133.45126
584
None
341.93 11.8247
217
C6H10-E4
CIS,TRANS-2,4-HEXADIENE 5194-50-3
Dialkenes
133.54934
646
None
356.65 11.5466
218
C12H18-D5
1,5,9-CYCLODODECATRIENE 706-31-0
Dialkenes
238.36043
1025
None
514.65 11.5198
219
C8H14-D2
2,5-DIMETHYL-1,5-HEXADIENE
627-58-7
Dialkene
s
180.02906
800
None
387.45 11.1244
220
C8H14-D3
2,5-DIMETHYL-2,4-HEXADIENE
764-13-6
Dialkene
s
176.40647
810
None
408.41 11.5948
221
C6H8-E1 1,3-CYCLOHEXADIENE
592-57-4
Dialkenes
116.2047
0
593
None
353.49 11.4360
222
C6H8-E3 1,4-CYCLOHEXADIENE
628-41-1
Dialkenes
115.7268
4
592
None
360.15 11.7983
223
C8H12-D1
1,5-CYCLOOCTADIENE
111-78-4
Dialkenes
157.79357
774
MS Forcite
423.27 12.0190
224
C2H2
ACETYLENE
74-86-2 Alkynes 50.24972
195
MS Forci
te
189.20 11.3777
225
C3H4-2 METHYL-ACETYLENE
74-99-7 Alkynes 70.40955
313
None
249.94 11.1211
226
C4H6-1 1-BUTYNE
107-00-6
Alkynes 92.11831
427
None
281.22 11.3191
227
C4H6-2 2-BUTYNE
503-17-3
Alkynes 90.19716
431
None
300.13 12.1219
228
C5H8-5 1-PENTYNE
627-19-0
Alkynes 114.00895
532
None
313.33 11.3747
229
C6H10-E7
3-HEXYNE
928-49-4
Alkynes 132.53648
660
None
354.35 11.7388
230
C6H10-E6
2-HEXYNE
764-35-2
Alkynes 133.51425
651
None
357.67 11.7997
231
C5H8-E5 2-PENTYNE
627-21-4
Alkynes 111.35167
544
None
329.27 11.9072
232
C6H10-E2
1-HEXYNE
693-02-7
Alkynes 135.91492
634
None
344.48 11.4028
233
C5H6-E1 2-METHYL-1-BUTENE-3-YNE 78-80-8 Alkynes 108.76543
457
None
305.40 11.5242
234
C8H14-D1
1-OCTYNE
629-05-0
Alkynes 179.83479
843
None
399.35 11.3999
235
C4H4
VINYLACETYLENE 689-97-4
Alkynes 86.75385
371
None
278.25 11.3575
236
C5H8-E2 3-METHYL-1-BUTYNE
598-23-2
Alkynes 114.94948
509
None
302.15 11.2587
237
C5H6-E2 1-PENTENE-3-YNE 646-05-9
Alkynes 106.71750
489
None
332.40 11.7315
238
C5H6-E3 1-PENTENE-4-YNE 871-28-3
Alkynes 108.67096
473
None
315.65 11.2386
239
C14H10 DIPHENYLACETYLENE
501-65-5
Diphenyl/polyaromatics
236.00984
1068
None
573.00 11.4258
240
C9H16-D1
1-NONYNE
3452-09-3
Alkynes 202.26129
947
None
423.85 11.3571
241
C10H18-D1
1-DECYNE
764-93-2
Alkynes 223.95008
1051
None
447.15 11.3553
242
C6H6
BENZENE 71-43-2 n-Alkylbenzenes 110.22176
516
None
353.24 11.1332

243
C7H8
TOLUENE 108-88-3
n-Alkylbenzenes 132.24803
618
None
383.78 11.4813
244
C8H10-4 ETHYLBENZENE
100-41-4
n-Alkylbenzenes 152.98483
724
None
409.35 11.3754
245
C8H10-1 O-XYLENE
95-47-6 Other-alkylbenzenes
153.88669
705
None
417.58 11.7166
246
C8H10-2 M-XYLENE
108-38-3
Other-alkylbenzenes
153.7664
2
696
None
412.27 11.7353
247
C8H10-3 P-XYLENE
106-42-3
Other-alkylbenzenes
154.4655
7
707
None
411.51 11.6606
248
C9H12-1 N-PROPYLBENZENE 103-65-1
n-Alkylbenzenes 174.97883
828
None
432.39 11.3339
249
C9H12-2 ISOPROPYLBENZENE
98-82-8 Other-alkylbenzenes
173.9954
2
791
None
425.56 11.1568
250
C9H12-3 1-METHYL-2-ETHYLBENZENE 611-14-3
Other-alkylbenzenes
175.81476
788
None
438.33 11.5096
251
C9H12-4 1-METHYL-3-ETHYLBENZENE 620-14-4
Other-alkylbenzenes
174.40782
806
None
434.48 11.6000
252
C9H12-5 1-METHYL-4-ETHYLBENZENE 622-96-8
Other-alkylbenzenes
175.16542
814
None
435.16 11.6164
253
C9H12-6 1,2,3-TRIMETHYLBENZENE 526-73-8
Other-alkylbenzenes
173.47825
790
None
449.27 12.0000
254
C9H12-7 1,2,4-TRIMETHYLBENZENE 95-63-6 Other-alkylbenzenes
175.1515
0
785
None
442.53 11.9311
255
C9H12-8 1,3,5-TRIMETHYLBENZENE 108-67-8
Other-alkylbenzenes
175.55351
781
None
437.89 11.9781
256
C10H14-1
N-BUTYLBENZENE 104-51-8
n-Alkylbenzenes 196.4091
4
936
None
456.46 11.3990
257
C10H14-2
ISOBUTYLBENZENE 538-93-2
Other-alkylbenzenes
200.13657
846
None
445.94 11.1074
258
C10H14-3
SEC-BUTYLBENZENE
135-98-8
Other-alkylbenze
nes
197.01046
866
None
446.48 11.1763
259
C10H14-4
TERT-BUTYLBENZENE
98-06-6 Other-alkylbenzenes
196.44736
828
None
442.30 11.7739
260
C10H14-5
1-METHYL-2-ISOPROPYLBENZENE
527-84-4
Other-al
kylbenzenes
197.24398
877
None
451.33 11.3992
261
C10H14-6
1-METHYL-3-ISOPROPYLBENZENE
535-77-3
Other-al
kylbenzenes
195.69461
887
None
448.23 11.3195
262
C10H14-7
1-METHYL-4-ISOPROPYLBENZENE
99-87-6 Other-alkylbenze
nes
198.57774
899
None
450.28 11.4634
263
C10H14-D2
O-DIETHYLBENZENE
135-01-3
Other-alkylbenze
nes
198.34592
859
None
456.61 11.3149
264
C10H14-D1
M-DIETHYLBENZENE
141-93-5
Other-alkylbenze
nes
195.00195
923
None
454.29 11.4465
265
C10H14-8
1,4-DIETHYLBENZENE
105-05-5
Other-alkylbenze
nes
194.78148
906
None
456.94 11.5523
266
C10H14-E7
1,2,3,4-TETRAMETHYL-BENZENE
488-23-3
Other-al
kylbenzenes
195.43159
868
None
478.19 12.1249
267
C10H14-E6
1,2,3,5-TETRAMETHYL-BENZENE
527-53-7
Other-al
kylbenzenes
196.48757
866
None
471.15 12.1419
268
C10H14-9
1,2,4,5-TETRAMETHYLBENZENE
95-93-2 Other-alkylbenze
nes
196.38513
860
None
469.99 11.8908
269
C12H18-D4
P-TERT-BUTYL-ETHYLBENZENE
7364-19-4
Other-al
kylbenzenes
239.23287
1018
None
485.25 11.7786
270
C14H22-D2
1,4-DI-TERT-BUTYLBENZENE
1012-72-2
Other-al
kylbenzenes
282.66387
1106
None
510.43 11.7311
271
C11H16-D2
PENTAMETHYLBENZENE
700-12-9
Other-alkylbenze
nes
215.92085
946
None
504.55 12.4003
272
C12H18-D1
M-DIISOPROPYLBENZENE
99-62-7 Other-alkylbenzenes
242.35774
1081
None
476.33 11.0245

273
C12H18-D2
P-DIISOPROPYLBENZENE
100-18-5
Other-alkylbenze
nes
237.22471
1050
None
483.65 11.0717
274
C12H18-D6
1,2,4-TRIETHYLBENZENE 877-44-1
Other-alkylbenze
nes
240.05421
1045
None
491.15 11.2751
275
C12H18-D7
HEXAMETHYLBENZENE
87-85-4 Other-alkylbenzenes
234.13733
1019
None
536.60 12.5779
276
C12H18-D8
1,2,3-TRIETHYLBENZENE 42205-08-3
Other-alkylbenze
nes
238.29057
1042
None
490.70 11.2059
277
C13H20 N-HEPTYLBENZENE 1078-71-3
n-Alkylbenzenes 261.79492
1238
None
519.25 11.3687
278
C14H22-D1
1,2,3,5-TETRAETHYLBENZENE
38842-05-6
Other-al
kylbenzenes
285.2496
1194
MS Forcite
522.00 10.9444
279
C16H26 N-DECYLBENZENE 104-72-3
n-Alkylbenzenes 331.59924
1535
Amber8 571.04 11.6067
280
C16H26-D1
PENTAETHYLBENZENE
605-01-6
Other-alkylbenze
nes
315.54297
1461
None
550.15 10.9828
281
C18H30-D1
HEXAETHYLBENZENE
604-88-6
Other-alkylbenze
nes
363.88829
1476
Amber8 571.15 10.2725
282
C12H16 CYCLOHEXYLBENZENE
827-52-1
Other-monoaromatics
220.87705
985
None
513.27 11.6470
283
C12H10 DIPHENYL
92-52-4 Diphenyl/polyaromatics 202.32518
880
None
528.15 11.2416
284
C18H14-3
P-TERPHENYL
92-94-4 Diphenyl/polyaromatics 294.6029
5
1255
None
655.15 11.3167
285
C18H14-2
M-TERPHENYL
92-06-8 Diphenyl/polyaromatics 295.3308
4
1271
None
648.15 10.9168
286
C18H14-1
O-TERPHENYL
84-15-1 Diphenyl/polyaromatics 302.0172
2
1222
None
609.15 10.8023
287
C14H14-D1
1,1-DIPHENYLETHANE
612-00-0
Diphenyl/polyaro
matics 249.78899
1050
None
545.78 11.1803
288
C13H12 DIPHENYLMETHANE 101-81-5
Diphenyl/polyaromatics 225.4241
6
1006
None
537.42 11.1629
289
C14H14-D2
1,2-DIPHENYLETHANE
103-29-7
Diphenyl/polyaro
matics 247.00324
1098
None
553.65 11.2319
290
C19H16 TRIPHENYLMETHANE
519-73-3
Diphenyl/polyaromatics
325.63050
1286
None
632.15 10.8747
291
C18H20 2,4-DIPHENYL-4-METHYLPENTENE-1 6362-80-7
Diphenyl/polyaro
matics 332.58109
1238
None
614.00 11.5663
292
C11H16 N-PENTYLBENZENE 538-68-1
n-Alkylbenzenes 217.93469
1033
None
478.61 11.3345
293
C12H18-D3
N-HEXYLBENZENE 1077-16-3
n-Alkylbenzenes 240.0501
3
1134
None
499.26 11.3971
294
C14H22 N-OCTYLBENZENE 2189-60-8
n-Alkylbenzenes 283.77862
1345
None
537.55 11.3696
295
C15H24 N-NONYLBENZENE 1081-77-2
n-Alkylbenzenes 305.33595
1443
None
555.20 11.3892
296
C17H28 N-UNDECYLBENZENE
6742-54-7
n-Alkylbenzenes 349.2481
7
1680
None
586.40 11.4738
297
C19H32 N-TRIDECYLBENZENE
123-02-4
n-Alkylbenzenes 393.2736
4
1867
None
614.43 11.5717
298
C20H34 N-TETRADECYLBENZENE
1459-10-5
n-Alkylbenzenes 414.0486
8
1958
MS Forcite
627.15 11.5141
299
C18H30 N-DODECYLBENZENE
123-01-3
n-Alkylbenzenes 370.9239
6
1784
None
600.76 11.4757
300
C10H14-E5
5-ETHYL-M-XYLENE
934-74-7
Other-alkylbenze
nes
196.13117
885
None
456.93 11.6749
301
C10H14-E1
2-ETHYL-M-XYLENE
2870-04-4
Other-alkylbenze
nes
192.82283
873
None
463.19 11.7204
302
C10H14-E2
2-ETHYL-P-XYLENE
1758-88-9
Other-alkylbenze
nes
194.84215
887
None
459.98 11.6785

303
C10H14-E3
4-ETHYL-M-XYLENE
874-41-9
Other-alkylbenze
nes
197.30887
876
None
461.59 11.6276
304
C10H14-E4
4-ETHYL-O-XYLENE
934-80-5
Other-alkylbenze
nes
196.01453
891
None
462.93 11.7968
305
C10H14-D3
1,2-DIMETHYL-3-ETHYLBENZENE
933-98-2
Other-al
kylbenzenes
194.64220
893
None
467.11 11.8088
306
C18H22 2,3-DIMETHYL-2,3-DIPHENYLBUTANE 1889-67-4
Diphenyl/polyaro
matics 330.17080
1234
None
589.00 12.2163
307
C10H12-E1
2-PHENYLBUTENE-1
2039-93-2
Other-monoaromat
ics
191.29397
842
None
455.15 11.3539
308
C10H12-E2
CIS-2-PHENYLBUTENE-2
768-00-3
Other-monoaromat
ics
188.14869
855
None
467.85 11.5600
310
C10H14-E8
1-METHYL-2-N-PROPYLBENZENE
1074-17-5
Other-al
kylbenzenes
198.42252
877
None
457.95 11.3562
311
C10H14-E9
1-METHYL-3-N-PROPYLBENZENE
1074-43-7
Other-al
kylbenzenes
196.59845
917
None
454.95 11.5029
312
C10H14-E10
1-METHYL-4-N-PROPYLBENZENE
1074-55-1
Other-al
kylbenzenes
197.25615
925
None
456.45 11.5431
313
C20H18 1,1,2-TRIPHENYLETHANE 1520-42-9
Diphenyl/polyaromatics
349.74652
1345
MS Forcite
622.00 10.7788
314
C25H20 TETRAPHENYLMETHANE
630-76-2
Diphenyl/polyaromatics
413.95263
1515
None
743.00 12.4292
317
C8H8
STYRENE 100-42-5
Other-monoaromatics
147.49996
675
None
418.31 11.2793
318
C9H10-E3
O-METHYL-STYRENE
611-15-4
Other-monoaromat
ics
168.78704
755
None
442.96 11.4963
319
C9H10-E2
M-METHYL-STYRENE
100-80-1
Other-monoaromat
ics
169.38456
768
None
444.75 11.5171
320
C9H10-E4
P-METHYL-STYRENE
622-97-9
Other-monoaromat
ics
169.85738
771
None
445.93 11.5349
321
C9H10 ALPHA-METHYL-STYRENE
98-83-9 Other-monoaromatics
167.8954
0
739
None
438.65 11.4662
322
C10H10-D1
M-DIVINYLBENZENE
108-57-6
Other-monoaromat
ics
185.60572
847
None
472.65 11.3699
323
C8H6
ETHYNYLBENZENE 536-74-3
Other-monoaromatics
142.8384
2
618
None
416.00 11.5858
324
C12H16-D2
4-ISOBUTYLSTYRENE
63444-56-4
Other-monoaromat
ics
237.43061
1001
None
524.00 11.8352
325
C9H10-E5
CIS-1-PROPENYLBENZENE 766-90-5
Other-monoaromat
ics
167.88722
771
None
452.03 11.5021
326
C9H10-E6
TRANS-1-PROPENYLBENZENE 873-66-5
Other-monoaromat
ics
168.24139
782
None
451.41 11.5216
327
C11H12 P-ISOPROPENYLSTYRENE
16262-48-9
Other-monoaromatics
205.99122
898
None
515.00 12.1329
328
C12H16-D1
P-TERT-BUTYLSTYRENE
1746-23-2
Other-monoaromat
ics
234.07785
968
None
500.00 11.8736
329
C10H8 NAPHTHALENE
91-20-3 Naphthalenes
167.11621
754
None
491.14 12.1653
330
C11H10-1
1-METHYLNAPHTHALENE
90-12-0 Naphthalenes
188.7719
7
846
None
517.83 12.0774
331
C11H10-2
2-METHYLNAPHTHALENE
91-57-6 Naphthalenes
189.0781
2
841
None
514.26 11.8697
332
C12H12-E3
1-ETHYLNAPHTHALENE
1127-76-0
Naphthalenes
209.03507
952
None
531.48 11.9059
333
C10H12 1,2,3,4-TETRAHYDRONAPHTHALENE 119-64-2
Naphthalenes
179.80733
810
None
480.77 12.0319
334
C12H12-E1
2,6-DIMETHYLNAPHTHALENE 581-42-0
Naphthalenes
211.16328
941
None
535.15 11.9086
335
C16H12 1-PHENYLNAPHTHALENE
605-02-7
Naphthalenes
262.2856
4
1115
None
607.15 11.6785

336
C19H26 1-N-NONYLNAPHTHALENE
26438-26-6
Naphthalenes
362.9491
5
1684
None
639.00 11.9452
337
C20H28 1-N-DECYLNAPHTHALENE
26438-27-7
Naphthalenes
385.2019
3
1786
None
652.00 12.0267
338
C14H16 1-N-BUTYLNAPHTHALENE
1634-09-9
Naphthalenes
252.1951
6
1141
None
562.54 11.5686
339
C16H20 1-N-HEXYLNAPHTHALENE
2876-53-1
Naphthalenes
296.8807
9
1372
None
595.15 11.7582
340
C12H12-E2
2,7-DIMETHYLNAPHTHALENE 582-16-1
Naphthalenes
210.79916
927
None
536.15 11.9838
342
C16H10-D1
FLUORANTHENE
206-44-0
Other-condensed-rings
248.45659
1104
Amber8 655.95 12.3885
343
C13H14 1-N-PROPYLNAPHTHALENE 2765-18-6
Naphthalenes
230.5272
7
1037
None
545.93 11.7078
344
C12H12-E4
2-ETHYLNAPHTHALENE
939-27-5
Naphthalenes
209.89756
943
None
531.05 11.9170
345
C10H10-D2
1-METHYLINDENE 767-59-9
Other-hydrocarbon-rings
177.41382
790
None
471.65 11.4728
346
C10H10-D3
2-METHYLINDENE 2177-47-1
Other-hydrocarbon-rings
177.37221
818
None
479.45 11.6600
347
C12H14 1,2,3-TRIMETHYLINDENE 4773-83-5
Other-hydrocarbon-rings
220.38907
978
None
509.00 11.4280
349
C20H16 TRIPHENYLETHYLENE
58-72-0 Diphenyl/polyaromatics 337.0946
1
1381
None
669.00 11.4146
350
C26H20 TETRAPHENYLETHYLENE
632-51-9
Diphenyl/polyaromatics
438.96707
1582
None
760.00 12.0769
351
C14H12-D1
CIS-STILBENE
645-49-8
Diphenyl/polyaromatics
243.50344
1034
None
554.00 11.1357
352
C14H12-D2
TRANS-STILBENE 103-30-0
Diphenyl/polyaromatics
240.55228
1078
None
579.65 11.3830
354
C13H10 FLUORENE
86-73-7 Other-condensed-rings 211.96754
956
Amber8 570.44 12.3451
355
C9H8
INDENE 95-13-6 Other-hydrocarbon-rings 154.62567
708
None
455.77 11.6058
356
C14H10-1
ANTHRACENE
120-12-7
Other-condensed-rings
224.22319
957
Amber8 615.18 12.3825
357
C14H10-2
PHENANTHRENE
85-01-8 Other-condensed-rings 222.6377
2
948
Amber8 610.03 12.5081
358
C18H12 CHRYSENE
218-01-9
Other-condensed-rings 277.7019
1
1185
Amber8 714.15 12.5903
359
C16H10-D2
PYRENE 129-00-0
Other-condensed-rings 244.0753
1
1058
Amber8 667.95 12.6464
360
C12H10-D0
ACENAPHTHENE
83-32-9 Other-condensed-rings 196.1285
2
911
Amber8 550.54 12.3348
361
C12H8 ACENAPHTHALENE 208-96-8
Other-condensed-rings 191.0008
4
856
Amber8 543.15 11.8468
362
C10H16-D5
ADAMANTANE
281-23-2
Other-hydrocarbon-rings
181.50083
804
MS Forcite
461.00 12.1139
363
C9H12-D1
VINYLNORBORNENE 3048-64-4
Other-hydrocarbon-rings
170.68202
748
None
413.65 11.0367
364
C14H20 DIAMANTANE
2292-79-7
Other-hydrocarbon-rings 236.6388
7
997
None
529.00 12.1538
365
C12H20 1,3-DIMETHYLADAMANTANE 702-79-4
Other-hydrocarbon-rings
228.26474
887
None
476.44 12.4637
366
C8H12-D2
METHYLNORBORNENE
694-92-8
Other-hydrocarbo
n-rings 154.91169
712
None
390.15 11.3437
367
C9H14-D1
ETHYLNORBORNENE 15403-89-1
Other-hydrocarbon-rings
175.10322
799
None
416.75 11.2328
368
C9H10-E1
INDANE 496-11-7
Other-hydrocarbon-rings 161.0817
4
794
None
451.12 11.7137

369
C10H16-E4
ALPHA-TERPINENE 99-86-5 Terpenes
204.38864
895
None
448.15 11.6113
370
C10H16-E5
GAMMA-TERPINENE 99-85-4 Terpenes
202.88314
940
None
456.15 11.8832
371
C7H10 2-NORBORNENE
498-66-8
Other-hydrocarbon-rings 131.8072
8
617
None
368.65 11.4104
372
C9H12 5-ETHYLIDENE-2-NORBORNENE
16219-75-3
Other-hydrocarbo
n-rings 169.36164
757
None
420.67 11.2464
377
C10H16-E1
CAMPHENE
79-92-5 Other-hydrocarbon-rings 198.5429
2
811
None
433.65 11.8806
378
C10H16-D2
ALPHA-PINENE
80-56-8 Other-hydrocarbon-rings 198.7791
814
Amber8 429.29 11.7519
379
C10H16-D3
BETA-PINENE
127-91-3
Other-hydrocarbon-rings
198.77513
799
None
439.19 11.9728
383
H2
HYDROGEN
1333-74-0
Elements
13.10017
67
None
20.39 12.5643
386
N2O4
NITROGEN-TETROXIDE
10544-72-6
Inorganic-gases 83.79672
330
MS Forcite
294.31 12.3877
387
CO
CARBON-MONOXIDE 630-08-0
Inorganic-gases 40.4565 143
Amber8 81.70 10.1754
389
O2S
SULFUR-DIOXIDE 7446-09-5
Inorganic-gases 58.72262
195
None
263.13 12.7764
395
F2
FLUORINE
7782-41-4
Elements
34.125 143
Amber8 84.95 12.9192
396
CL2
CHLORINE
7782-50-5
Elements
61.4032 149
Amber8 239.12 12.6020
399
BR2
BROMINE 7726-95-6
Elements
74.06799
161
None
331.90 12.1093
405
CH2O
FORMALDEHYDE
50-00-0 Aldehydes
43.48323
201
None
254.05 11.9358
406
C2H4O-1 ACETALDEHYDE
75-07-0 Aldehydes
64.26813
314
None
294.00 11.4451
407
C3H6O-3 N-PROPIONALDEHYDE
123-38-6
Aldehydes
85.82363
421
None
321.15 11.7104
408
C4H8O-1 N-BUTYRALDEHYDE 123-72-8
Aldehydes
108.16459
529
None
347.95 11.5924
409
C4H8O-2 ISOBUTYRALDEHYDE
78-84-2 Aldehydes
108.12011
506
None
337.25 11.5468
410
C5H10O-1
VALERALDEHYDE 110-62-3
Aldehydes
129.8973
5
636
None
376.15 11.5807
411
C7H14O-D1
1-HEPTANAL
111-71-7
Aldehydes
174.0602
4
845
None
426.15 11.5828
412
C6H12O-D2
1-HEXANAL
66-25-1 Aldehydes
151.95880
737
None
401.45 11.5083
413
C8H16O-E1
1-OCTANAL
124-13-0
Aldehydes
196.0293
3
950
None
447.15 11.5355
414
C9H18O 1-NONANAL
124-19-6
Aldehydes
217.85230
1044
None
468.15 11.5547
415
C8H16O 2-ETHYLHEXANAL 123-05-7
Aldehydes
195.79922
885
Amber8 433.80 11.3149
416
C2H2O2 GLYOXAL 107-22-2
Aldehydes
70.56040
296
None
323.55 12.7716
417
C7H14O-E3
2-METHYLHEXANAL 925-54-2
Aldehydes
173.1522
6
810
MS Forcite
415.15 11.4920
418
C7H14O-E4
3-METHYLHEXANAL 19269-28-4
Aldehydes
174.2108
5
785
Amber8 417.46 11.4358
419
C6H10O-D1
2-METHYL-2-PENTENAL
623-36-9
Aldehydes
143.99474
660
None
409.65 11.3587
420
C8H14O 2-ETHYL-2-HEXENAL
645-62-5
Aldehydes
186.8805
5
869
None
448.72 11.3869

421
C10H20O 1-DECANAL
112-31-2
Aldehydes
240.19593
1146
None
488.15 11.3872
422
C11H22O 1-UNDECANAL
112-44-7
Aldehydes
262.13849
1262
None
506.15 11.5569
423
C12H24O 1-DODECANAL
112-54-9
Aldehydes
284.26408
1349
None
523.15 11.4761
424
C13H26O 1-TRIDECANAL
10486-19-8
Aldehydes
306.30216
1475
None
540.15 11.5114
425
C3H4O ACROLEIN
107-02-8
Aldehydes
80.76203
357
None
325.84 11.0563
426
C4H6O-D5
CIS-CROTONALDEHYDE
15798-64-8
Aldehydes
101.66443
475
None
361.87 12.0911
427
C4H6O-D1
TRANS-CROTONALDEHYDE
123-73-9
Aldehydes
102.24950
475
None
375.37 11.7229
428
C4H6O-D3
METHACROLEIN
78-85-3 Aldehydes
102.41229
441
None
341.15 11.4628
429
C9H10O 2-PHENYLPROPIONALDEHYDE 93-53-8 Aldehydes
181.02252
772
None
471.98 11.3574
430
C8H8O-D2
O-TOLUALDEHYDE 529-20-4
Aldehydes
158.0664
5
688
None
474.15 12.3077
431
C8H8O-D0
P-TOLUALDEHYDE 104-87-0
Aldehydes
159.2026
0
689
None
477.15 11.8062
432
C7H6O BENZALDEHYDE
100-52-7
Aldehydes
137.04493
589
None
451.90 11.8022
434
C7H6O2-E1
P-HYDROXY-BENZALDEHYDE 123-08-0
Other-polyfuncti
onal-C,H,O
148.18570
629
None
583.15 12.1569
435
C8H6O2 TEREPHTHALDEHYDE
623-27-8
Aldehydes
164.2033
5
656
None
519.65 12.3728
436
C8H8O-D3
M-TOLUALDEHYDE 620-23-5
Aldehydes
159.1763
9
682
None
472.15 11.8478
437
C6H12O3-D2
PARALDEHYDE
123-63-7
Other-ethers/diethers
163.95881
746
None
397.15 10.6389
438
C3H6O-1 ACETONE 67-64-1 Ketones 86.41887
416
None
329.44
11.2865
439
C4H8O-3 METHYL-ETHYL-KETONE
78-93-3 Ketones 107.21017
523
None
352.79 11.5578
440
C5H10O-4
DIETHYL-KETONE 96-22-0 Ketones 128.57539
633
None
375.14 11.6137
441
C6H12O-2
METHYL-ISOBUTYL-KETONE 108-10-1
Ketones 151.6957
3
676
None
389.15 11.3715
442
C6H12O-E2
3-METHYL-2-PENTANONE
565-61-7
Ketones 151.0854
0
665
None
390.55 11.2694
443
C7H14O-E1
3-HEPTANONE
106-35-4
Ketones 172.21882
845
None
420.55 11.4476
444
C7H14O-E2
4-HEPTANONE
123-19-3
Ketones 171.88086
836
None
417.15 11.3509
445
C6H12O 3-HEXANONE
589-38-8
Ketones 150.32225
736
None
396.65 11.5003
446
C5H10O-2
METHYL-N-PROPYL-KETONE 107-87-9
Ketones 129.3566
4
628
None
375.46 11.4678
447
C5H10O-3
METHYL-ISOPROPYL-KETONE 563-80-4
Ketones 129.8180
7
579
None
367.55 11.3955
448
C6H12O-D3
2-HEXANONE
591-78-6
Ketones 151.38870
737
None
400.70 11.3910
449
C7H14O-D2
2-HEPTANONE
110-43-0
Ketones 173.12813
842
None
424.18 11.3275
450
C7H14O-D10
5-METHYL-2-HEXANONE
110-12-3
Ketones 173.2000
1
790
None
417.95 11.2660
451
C6H10O-D0
MESITYL-OXIDE 141-79-7
Ketones 143.28303
650
None
402.95 11.5491

452
C6H12O-E3
3,3-DIMETHYL-2-BUTANONE 75-97-8 Ketones 151.14746
613
None
379.45 11.7151
453
C9H18O-D1
DIISOBUTYL-KETONE
108-83-8
Ketones 218.2126
4
952
None
441.41 11.1175
454
C7H14O DIISOPROPYL-KETONE
565-80-0
Ketones 172.91910
681
None
397.55 11.1438
455
C4H7NO-D2
2-PYRROLIDONE 616-45-5
Polyfunctional-C,H,O,N
107.78029
548
None
524.32 12.7725
456
C5H9NO-D2
N-METHYL-2-PYRROLIDONE 872-50-4
Polyfunctional-C
,H,O,N 130.78207
661
None
477.42 12.3338
457
C9H18O-E2
5-NONANONE
502-56-7
Ketones 215.61875
1052
None
461.60 11.3631
458
C9H18O-E1
2-NONANONE
821-55-6
Ketones 216.79324
1041
None
467.15 11.3345
460
C5H8O2-D1
ACETYLACETONE 123-54-6
Ketones 135.48991
572
Amber8 413.55 11.8393
461
C9H14O ISOPHORONE
78-59-1 Ketones 194.37961
769
None
488.35 11.5110
462
C5H8O CYCLOPENTANONE 120-92-3
Ketones 113.80117
541
None
403.80 11.8804
463
C6H10O CYCLOHEXANONE 108-94-1
Ketones 133.57738
626
None
428.58 11.8376
464
C8H16O-E2
2-OCTANONE
111-13-7
Ketones 195.07351
951
None
446.15 11.3450
465
C13H10O BENZOPHENONE
119-61-9
Ketones 229.12211
1001
None
579.24 11.6272
466
C8H8O METHYL-PHENYL-KETONE
98-86-2 Ketones 157.13358
701
None
475.26 11.8786
467
C3H4O2-D0
BETA-PROPIOLACTONE
57-57-8 Other-saturated-aliphati
c-esters
85.17453
428
None
435.15 11.8623
468
C4H6O2-D2
GAMMA-BUTYROLACTONE
96-48-0 Other-saturated-aliphati
c-esters
104.40429
511
None
477.15 12.0660
469
C6H10O2-D1
CAPROLACTONE
502-44-3
Other-saturated-aliphati
c-esters
144.13032
643
None
514.00 12.0940
470
C5H8O2-D4
GAMMA-VALEROLACTONE
108-29-2
Other-saturatedaliphatic-esters
126.05927
560
None
480.65 11.7379
471
C6H12O-E1
ETHYL-ISOPROPYL-KETONE 565-69-5
Ketones 151.2467
3
688
None
386.55 11.3726
472
C5H8O-D1
METHYL-ISOPROPENYL-KETONE
814-78-8
Ketones
122.99030
544
None
371.15 11.6695
473
C12H20O 2-CYCLOHEXYL-CYCLOHEXANONE
90-42-6 Ketones 245.47783
1003
None
537.15 11.9546
474
C6H4O2 QUINONE 106-51-4
Ketones 127.82148
532
None
454.00 11.8529
475
C4H4O2 DIKETENE
674-82-8
Ketones 100.98453
460
None
399.20 11.5597
476
C2H2O KETENE 463-51-4
Ketones 58.82253
258
None
223.34 12.1290
477
CH4O
METHANOL
67-56-1 n-Alcohols
48.77104
257
None
337.85 12.3082
478
C2H6O-2 ETHANOL 64-17-5 n-Alcohols
70.19948
371
None
351.44 11.9971
479
C3H8O-1 1-PROPANOL
71-23-8 n-Alcohols
92.10607
475
None
370.35 11.7539
480
C3H8O-2 ISOPROPYL-ALCOHOL
67-63-0 Other-aliphatic-alcohols
92.41349
466
None
355.41 11.5006
481
C4H10O-1
N-BUTANOL
71-36-3 n-Alcohols
113.87358
583
None
390.81 11.5983
482
C4H10O-3
ISOBUTANOL
78-83-1 Other-aliphatic-alcohols
113.93402
562
None
380.81 11.8217

483
C4H10O-2
2-BUTANOL
78-92-2 Other-aliphatic-alcohols
113.74155
572
None
372.70 11.4855
484
C4H10O-4
TERT-BUTYL-ALCOHOL
75-65-0 Other-aliphatic-alcohols
114.85208
480
None
355.57 11.4133
485
C5H12O-1
1-PENTANOL
71-41-0 n-Alcohols
135.91141
691
None
410.95 11.5266
486
C5H12O-D3
2-PENTANOL
6032-29-7
Other-aliphatic-alcohols
135.06275
675
None
392.15 11.2558
487
C5H12O-4
2-METHYL-2-BUTANOL
75-85-4 Other-aliphatic-alcohols
135.99188
585
None
375.15 11.4996
488
C5H12O-2
2-METHYL-1-BUTANOL
137-32-6
Other-aliphaticalcohols
135.16446
641
None
401.85 11.4282
489
C5H12O-5
2,2-DIMETHYL-1-PROPANOL 75-84-3 Other-aliphatic-alcohols
135.69505
573
None
386.25 11.7647
490
C6H14O-1
1-HEXANOL
111-27-3
n-Alcohols
157.5095
0
792
None
430.55 11.3326
491
C6H14O-E1
2-HEXANOL
626-93-7
Other-aliphatic-alcohols
157.66440
784
None
413.04 11.2008
492
C6H14O-D3
2-METHYL-1-PENTANOL
105-30-6
Other-aliphaticalcohols
157.67334
734
None
421.15 11.3263
493
C6H14O-D5
3-METHYL-1-PENTANOL
589-35-5
Other-aliphaticalcohols
157.06593
731
None
425.55 11.2633
494
C6H14O-D6
3-METHYL-3-PENTANOL
77-74-7 Other-aliphatic-alcohols
156.66963
668
None
394.06 11.4158
495
C5H12O-D4
3-PENTANOL
584-02-1
Other-aliphatic-alcohols
134.69558
686
None
388.45 11.3549
496
C8H18O-3
2-ETHYLHEXANOL 104-76-7
Other-aliphatic-alcohols
201.82008
898
None
457.75 11.0093
497
C7H16O-D3
2-METHYL-1-HEXANOL
624-22-6
Other-aliphaticalcohols
179.33177
852
Amber8 437.15 11.3419
498
C5H12O-3
3-METHYL-1-BUTANOL
123-51-3
Other-aliphaticalcohols
135.98893
644
Amber8 404.35 11.5220
499
C5H12O-D1
3-METHYL-2-BUTANOL
598-75-4
Other-aliphaticalcohols
135.75665
637
Amber8 384.65 11.5166
500
C7H16O 1-HEPTANOL
111-70-6
n-Alcohols
179.60783
893
None
449.45 11.3310
501
C7H16O-D0
2-HEPTANOL
543-49-7
Other-aliphatic-alcohols
180.30929
879
None
432.35 11.0923
502
C7H16O-E1
ISOHEPTANOL
627-98-5
Other-aliphatic-alcohols
180.24604
856
None
445.15 11.1975
503
C6H14O-D4
4-METHYL-2-PENTANOL
108-11-2
Other-aliphaticalcohols
157.42030
715
None
404.85 10.7342
504
C8H18O-1
1-OCTANOL
111-87-5
n-Alcohols
201.3348
2
996
None
468.35 11.2544
505
C8H18O-2
2-OCTANOL
123-96-6
Other-aliphatic-alcohols
201.77709
990
None
452.95 11.1162
506
C9H20O-D2
1-NONANOL
143-08-8
n-Alcohols
223.3532
6
1096
None
486.25 11.2489
507
C9H20O-E1
2-NONANOL
628-99-9
Other-aliphatic-alcohols
224.16892
1093
None
471.65 11.0661
508
C10H22O 1-DECANOL
112-30-1
n-Alcohols
244.95872
1200
None
504.07 11.1692
509
C11H24O 1-UNDECANOL
112-42-5
n-Alcohols
266.80076
1304
None
518.15 11.2364
511
C12H26O-2
DODECANOL
112-53-8
n-Alcohols
288.3744
0
1404
None
536.95 11.2309
512
C13H28O 1-TRIDECANOL
112-70-9
n-Alcohols
310.83319
1544
None
553.60 11.3015
513
C14H30O 1-TETRADECANOL 112-72-1
n-Alcohols
332.84950
1635
None
568.80 11.3302

514
C15H32O 1-PENTADECANOL 629-76-5
n-Alcohols
353.76016
1746
None
583.40 11.4902
515
C16H34O 1-HEXADECANOL 36653-82-4
n-Alcohols
375.76020
1846
None
597.23 11.2953
516
C17H36O HEPTADECANOL
1454-85-9
n-Alcohols
398.56016
1972
None
610.50 11.5038
517
C18H38O 1-OCTADECANOL 112-92-5
n-Alcohols
420.54280
2080
None
624.00 11.5044
518
C6H14O-D2
2-ETHYL-1-BUTANOL
97-95-0 Other-aliphatic-alcohols
157.92974
694
None
419.65 11.2798
519
C20H42O 1-EICOSANOL
629-96-9
n-Alcohols
463.08122
2266
None
645.50 11.7034
520
C19H40O 1-NONADECANOL 1454-84-8
n-Alcohols
442.64188
2144
None
634.60 11.5874
521
C6H12O-1
CYCLOHEXANOL
108-93-0
Cycloaliphatic-alcohols
139.41651
649
None
434.00 11.5667
522
C7H14O-D3
1-METHYLCYCLOHEXANOL
590-67-0
Cycloaliphatic-a
lcohols 161.00891
693
MS Forcite
441.15 11.8825
523
C7H14O-D4
CIS-2-METHYLCYCLOHEXANOL
7443-70-1
Cycloali
phatic-alcohols 160.68010
734
None
438.15 11.4346
524
C7H14O-D5
TRANS-2-METHYLCYCLOHEXANOL
7443-52-9
Cycloali
phatic-alcohols 160.89235
749
None
440.15 11.4383
525
C7H14O-D6
CIS-3-METHYLCYCLOHEXANOL
5454-79-5
Cycloali
phatic-alcohols 161.71172
734
None
446.15 11.7364
526
C7H14O-D7
TRANS-3-METHYLCYCLOHEXANOL
7443-55-2
Cycloali
phatic-alcohols 162.00149
709
None
447.15 11.6954
527
C7H14O-D8
CIS-4-METHYLCYCLOHEXANOL
7731-28-4
Cycloali
phatic-alcohols 162.68368
732
MS Forcite
444.15 11.4206
528
C7H14O-D9
TRANS-4-METHYLCYCLOHEXANOL
7731-29-5
Cycloali
phatic-alcohols 161.88234
741
None
444.15 11.4728
529
C10H20O-D1
L-MENTHOL
2216-51-5
Cycloaliphatic-alcohols
225.54658
903
None
489.55 11.0474
531
C5H10O2-D5
TETRAHYDROFURFURYL-ALCOHOL
97-99-4 Other-polyfuncti
onal-C,H,O
133.05767
637
MS Forcite
450.80 11.9443
532
C3H6O-2 ALLYL-ALCOHOL 107-18-6
Other-aliphatic-alcohols
86.86917
406
None
370.23 11.4583
533
C9H12O-E1
DIMETHYL-PHENYL-CARBINOL
617-94-7
Aromatic
-alcohols
185.92014
772
None
475.15 11.0377
534
C8H10O-5
2,3-XYLENOL
526-75-0
Aromatic-alcohols
161.86308
719
None
490.07 11.3179
535
C8H10O-6
2,4-XYLENOL
105-67-9
Aromatic-alcohols
163.96418
726
None
484.13 11.6159
536
C8H10O-7
2,5-XYLENOL
95-87-4 Aromatic-alcohols
164.9627
7
725
None
484.33 11.7261
537
C8H10O-8
2,6-XYLENOL
576-26-1
Aromatic-alcohols
162.60324
726
None
474.22 11.3174
538
C8H10O-9
3,4-XYLENOL
95-65-8 Aromatic-alcohols
164.2619
4
722
None
500.15 11.7854
539
C8H10O-10
3,5-XYLENOL
108-68-9
Aromatic-alcohols
164.79564
725
None
494.89 11.6680
540
C3H4O-D0
PROPARGYL-ALCOHOL
107-19-7
Other-aliphaticalcohols
81.38966
358
None
386.75 12.0365
541
C7H8O-2 BENZYL-ALCOHOL 100-51-6
Aromatic-alcohols
142.8764
5
656
None
477.85 11.8017
542
C6H6O PHENOL 108-95-2
Aromatic-alcohols
121.08727
548
None
454.99 11.3096
543
C7H8O-3 O-CRESOL
95-48-7 Aromatic-alcohols
141.94765
633
None
464.15 11.4087
544
C7H8O-4 M-CRESOL
108-39-4
Aromatic-alcohols
142.6040
1
646
None
475.43 11.5291

545
C7H8O-5 P-CRESOL
106-44-5
Aromatic-alcohols
143.4030
1
637
None
475.13 11.7394
546
C8H10O-1
O-ETHYLPHENOL 90-00-6 Aromatic-alcohols
165.0053
2
740
None
477.67 11.3230
547
C6H6O2 P-HYDROQUINONE 123-31-9
Polyols 132.61854
576
None
559.15 11.1170
548
C8H10O-3
P-ETHYLPHENOL 123-07-9
Aromatic-alcohols
163.60916
748
None
491.14 11.4103
549
C10H14O P-TERT-BUTYLPHENOL
98-54-4 Aromatic-alcohols
207.8120
1
858
None
512.88 11.5729
550
C15H16O2
BISPHENOL-A
80-05-7 Polyols 288.13661
1092
Amber8 633.65 10.9647
551
C15H24O-D2
NONYLPHENOL
25154-52-3
Aromatic-alcohols
315.08641
1469
None
590.76 11.1926
552
C2H6O2 ETHYLENE-GLYCOL 107-21-1
Polyols 81.49774
406
None
470.45 11.5600
553
C4H10O3 DIETHYLENE-GLYCOL
111-46-6
Polyols 136.62673
664
None
517.95 11.3305
554
C6H14O4 TRIETHYLENE-GLYCOL
112-27-6
Polyols 191.34314
924
None
561.50 11.8306
555
C8H18O5 TETRAETHYLENE-GLYCOL
112-60-7
Polyols 246.11946
1159
None
602.70 12.3302
556
C3H8O2-2
PROPANEDIOL-1,2 57-55-6 Polyols 102.47664
502
None
460.75 11.7773
557
C3H8O2-3
1,3-PROPANEDIOL 504-63-2
Polyols 103.55615
508
None
487.55 11.3213
558
C6H14O3-D2
DIPROPYLENE-GLYCOL
25265-71-8
Polyols 181.5853
6
767
Amber8 504.95 11.3153
559
C5H12O2-D1
NEOPENTYL-GLYCOL
126-30-7
Polyols 146.6541
0
628
None
477.15 11.6216
560
C4H6O2-D1
2-BUTYNE-1,4-DIOL
110-65-6
Polyols 112.0369
1
526
None
511.15 11.4058
561
C9H20O4 TRIPROPYLENE-GLYCOL
1638-16-0
Polyols 254.54611
1058
MS Forcite
540.35 10.2906
562
C4H10O2-D8
2-METHYL-1,3-PROPANEDIOL
2163-42-0
Polyols
125.58630
578
None
487.15 11.5873
563
C4H10O2-D6
1,2-BUTANEDIOL 584-03-2
Polyols 124.76305
596
None
469.57 10.3062
564
C4H10O2-D1
1,3-BUTANEDIOL 107-88-0
Polyols 125.22945
585
None
481.38 10.8866
565
C6H14O2-D4
HEXYLENE-GLYCOL 107-41-5
Polyols 166.49879
695
MS Forcite
470.65 11.5880
566
C3H8O3 GLYCEROL
56-81-5 Polyols 113.41334
527
None
561.00 12.1140
567
C10H14O2
P-TERT-BUTYLCATECHOL
98-29-3 Polyols 217.64156
878
None
558.00 11.5474
568
C8H18O2-E2
2,2,4-TRIMETHYL-1,3-PENTANEDIOL 144-19-4
Polyols
208.28174
824
None
505.15 11.1641
569
C4H10O2-D5
2,3-BUTANEDIOL 6982-25-8
Polyols 125.02042
572
None
453.85 11.4991
570
C4H8O2-D2
CIS-2-BUTENE-1,4-DIOL 6117-80-2
Polyols 119.2040
2
587
None
508.15 11.3110
571
C4H8O2-D3
TRANS-2-BUTENE-1,4-DIOL 821-11-4
Polyols 119.3623
2
564
None
499.00 11.3636
572
C4H10O2-D2
1,4-BUTANEDIOL 110-63-4
Polyols 125.45552
616
None
501.15 11.3933
573
C5H12O2-D2
1,5-PENTANEDIOL 111-29-5
Polyols 147.32002
719
None
512.15 11.1748
574
C6H14O2-D3
1,6-HEXANEDIOL 629-11-8
Polyols 169.40780
831
None
525.99 11.2329

575
C6H6O2-E1
1,2-BENZENEDIOL 120-80-9
Polyols 130.69228
575
None
518.65 11.3110
576
C6H6O2-E2
1,3-BENZENEDIOL 108-46-3
Polyols 132.07577
582
None
549.65 11.0056
577
C5H12O4 PENTAERYTHRITOL 115-77-5
Polyols 163.51107
700
MS Forcite
631.00 11.3623
578
C6H14O3-D4
TRIMETHYLOLPROPANE
77-99-6 Polyols 175.70287
742
None
562.04 11.4565
579
C6H6O3 1,2,3-BENZENETRIOL
87-66-1 Polyols 141.50234
611
None
581.85 11.3016
580
C6H12O6-D1
INOSITOL
87-89-8 Polyols 196.14506
739
Amber8 691.00 10.8839
581
C6H14O6 SORBITOL
50-70-4 Polyols 208.16751
873
None
704.00 11.7890
582
CH2O2 FORMIC-ACID
64-18-6 n-Aliphatic-acids
53.34661
244
None
373.71 12.0659
583
C2H4O2-1
ACETIC-ACID
64-19-7 n-Aliphatic-acids
74.68827
349
None
391.05 11.9571
584
C3H6O2-1
PROPIONIC-ACID 79-09-4 n-Aliphatic-acids
96.20377
461
None
414.32 12.2265
585
C10H20O2-D1
N-DECANOIC-ACID 334-48-5
n-Aliphatic-acids
246.86411
1187
MS Forcite
543.15 11.7759
587
C4H8O2-1
N-BUTYRIC-ACID 107-92-6
n-Aliphatic-acids
117.70778
566
Amber8 436.42 12.3316
588
C5H10O2-D4
2-METHYLBUTYRIC-ACID
116-53-0
Other-aliphaticacids 139.89079
622
None
450.15 12.1082
589
C5H10O2-1
N-VALERIC-ACID 109-52-4
n-Aliphatic-acids
140.14604
674
Amber8 458.95 12.2921
590
C9H18O2 N-NONANOIC-ACID 112-05-0
n-Aliphatic-acids
227.0637
7
1073
MS Forcite
528.75 12.0517
591
C4H8O2-4
ISOBUTYRIC-ACID 79-31-2 Other-aliphatic-acids 118.6311
0
520
None
427.65 12.1623
592
C5H10O2-D3
ISOVALERIC-ACID 503-74-2
Other-aliphatic-acids
140.30823
631
Amber8 449.68 12.2693
593
C6H12O2-D5
N-HEXANOIC-ACID 142-62-1
n-Aliphatic-acids
161.23164
754
MS Forcite
478.85 12.2272
594
C8H12O4-E1
1,4-CYCLOHEXANEDICARBOXYLIC-ACID
619-82-9
Dicarboxylic-acids
201.66251
809
None
669.00 11.9987
595
C8H16O2-D3
N-OCTANOIC-ACID 124-07-2
n-Aliphatic-acids
205.1834
951
MS Forcite
512.85 11.8535
596
C11H22O2-D3
N-UNDECANOIC-ACID
112-37-8
n-Aliphatic-acid
s
271.61957
1298
None
557.35 10.3934
597
C7H12O2 CYCLOPENTYLACETIC-ACID 1123-00-8
Other-aliphatic-acids
169.84337
752
None
501.15 10.3206
599
C12H24O2
N-DODECANOIC-ACID
143-07-7
n-Aliphatic-acid
s
290.98203
1390
MS Forcite
571.85 11.8404
600
C13H26O2-D2
N-TRIDECANOIC-ACID
638-53-9
n-Aliphatic-acid
s
315.59163
1531
None
585.25 10.4185
601
C14H28O2
N-TETRADECANOIC-ACID
544-63-8
n-Aliphatic-acid
s
337.50582
1611
None
599.35 10.4073
602
C16H32O2
N-HEXADECANOIC-ACID
57-10-3 n-Aliphatic-acids
381.66917
1842
None
624.15 10.4042
603
C4H6O2-D3
CIS-CROTONIC-ACID
503-64-0
Other-aliphaticacids 110.46848
514
MS Forcite
445.05 12.5391
604
C4H6O2-D4
TRANS-CROTONIC-ACID
107-93-7
Other-aliphaticacids 111.89831
507
None
458.15 12.1590
605
C18H36O2
STEARIC-ACID
57-11-4 n-Aliphatic-acids
425.4240
6
2001
None
648.35 10.7216
606
C3H4O2-1
ACRYLIC-ACID
79-10-7 Other-aliphatic-acids 90.85826
393
None
414.15 12.0305

607
C4H6O2-D5
METHACRYLIC-ACID
79-41-4 Other-aliphatic-acids
112.36254
482
None
434.15 12.2941
608
C18H34O2
OLEIC-ACID
112-80-1
Other-aliphatic-acids
420.14428
1948
Amber8 633.00 10.6028
609
C18H32O2
LINOLEIC-ACID 60-33-3 Other-aliphatic-acids 413.9134
6
1891
Amber8 628.00 10.3747
610
C7H6O2 BENZOIC-ACID
65-85-0 Aromatic-carboxylic-acids
146.5165
3
632
None
522.40 12.1783
611
C8H8O2-D1
O-TOLUIC-ACID 118-90-1
Aromatic-carboxylic-acid
s
166.24598
709
None
532.00 12.2196
612
C8H8O2-D2
P-TOLUIC-ACID 99-94-5 Aromatic-carboxylic-acids
168.78169
730
None
548.15 12.2553
613
C7H6O3 SALICYLIC-ACID 69-72-7 Polyfunctional-acids
156.46168
652
MS Forcite
529.00 10.6493
614
C6H10O4-D1
ADIPIC-ACID
124-04-9
Dicarboxylic-acids
177.26244
780
MS Forcite
611.00 10.7638
615
C4H4O4-D2
MALEIC-ACID
110-16-7
Dicarboxylic-acids
127.72212
540
None
565.00 11.9596
616
C8H6O4-D2
PHTHALIC-ACID 88-99-3 Aromatic-carboxylic-acids
183.27373
736
None
598.00 11.0536
619
C2H4O3-D2
PERACETIC-ACID 79-21-0 Other-aliphatic-acids 85.71992
397
Amber8 383.00 11.1600
620
C4H6O3 ACETIC-ANHYDRIDE
108-24-7
Anhydrides
123.6853
6
558
None
412.70 10.8881
621
C6H10O3-D2
PROPIONIC-ANHYDRIDE
123-62-6
Anhydrides
165.50490
764
None
440.15 10.8290
622
C8H14O3 BUTYRIC-ANHYDRIDE
106-31-0
Anhydrides
209.4834
3
970
None
470.93 10.9421
624
C5H6O3 GLUTARIC-ANHYDRIDE
108-55-4
Anhydrides
128.2749
5
580
None
562.69 12.3511
625
C8H4O3 PHTHALIC-ANHYDRIDE
85-44-9 Anhydrides
161.05863
661
None
557.65 11.8510
626
C4H2O3 MALEIC-ANHYDRIDE
108-31-6
Anhydrides
103.4450
7
429
None
475.15 12.3404
627
C9H4O5 TRIMELLITIC-ANHYDRIDE 552-30-7
Anhydrides
196.3072
9
785
None
663.00 11.2417
628
C2H4O2-2
METHYL-FORMATE 107-31-3
Formates
76.24227
357
None
304.90 11.8731
629
C3H6O2-2
ETHYL-FORMATE 109-94-4
Formates
97.18179
469
None
327.46 11.6467
630
C4H8O2-6
N-PROPYL-FORMATE
110-74-7
Formates
119.16503
572
None
353.97 11.6459
631
C5H10O2-D1
N-BUTYL-FORMATE 592-84-7
Formates
141.2168
9
681
None
379.25 11.5938
632
C5H10O2-2
ISOBUTYL-FORMATE
542-55-2
Formates
141.92864
633
MS Forcite
371.22 11.6105
633
C6H12O2-E1
N-PENTYL-FORMATE
638-49-3
Formates
163.32460
789
None
405.45 11.5743
634
C9H18O2-D2
N-OCTYL-FORMATE 112-32-3
Formates
229.4308
5
1095
None
471.95 11.7134
635
C10H20O2-D5
N-NONYL-FORMATE 5451-92-3
Formates
251.5887
2
1197
None
487.00 11.4542
636
C11H22O2-D1
N-DECYL-FORMATE 5451-52-5
Formates
273.5525
3
1302
None
506.00 11.5958
637
C3H4O2-2
VINYL-FORMATE 692-45-5
Formates
92.04116
404
Amber8 320.00 10.0150
638
C3H6O2-3
METHYL-ACETATE 79-20-9 Acetates
97.00036
459
None
330.09 11.8059
639
C4H8O2-3
ETHYL-ACETATE 141-78-6
Acetates
118.1693
0
568
None
350.21 11.4568

640
C5H10O2-3
N-PROPYL-ACETATE
109-60-4
Acetates
140.07503
671
None
374.65 11.3808
641
C6H12O2-1
N-BUTYL-ACETATE 123-86-4
Acetates
162.1369
6
782
None
399.26 11.3691
642
C6H12O2-2
ISOBUTYL-ACETATE
110-19-0
Acetates
162.83181
747
None
389.80 11.1834
643
C7H14O2-D4
ISOPENTYL-ACETATE
123-92-2
Acetates
184.38148
833
None
415.15 11.2159
644
C5H8O2-D2
ALLYL-ACETATE 591-87-7
Acetates
134.5342
5
613
None
377.15 11.5018
645
C5H10O2-D2
ISOPROPYL-ACETATE
108-21-4
Acetates
140.70503
640
None
361.65 11.1789
646
C6H12O2-D1
SEC-BUTYL-ACETATE
105-46-4
Acetates
161.83547
743
None
385.15 11.2086
647
C4H6O2-1
VINYL-ACETATE 108-05-4
Acetates
113.0254
4
512
None
345.65 11.5959
648
C4H8O2-5
METHYL-PROPIONATE
554-12-1
Propionates-andbutyrates
118.16344
569
None
352.60 11.6553
649
C5H10O2-4
ETHYL-PROPIONATE
105-37-3
Propionates-andbutyrates
138.94390
676
None
372.25 11.4964
650
C6H12O2-5
N-PROPYL-PROPIONATE
106-36-5
Propionates-andbutyrates
160.87910
778
None
395.65 11.3988
651
C7H14O2-D1
N-BUTYL-PROPIONATE
590-01-2
Propionates-andbutyrates
182.50715
892
None
418.26 11.3515
652
C7H14O2-D6
N-PROPYL-N-BUTYRATE
105-66-8
Propionates-andbutyrates
182.54603
885
None
415.85 11.2717
653
C5H8O2-D5
VINYL-PROPIONATE
105-38-4
Propionates-andbutyrates
134.27277
617
None
368.15 11.5897
654
C5H10O2-5
METHYL-BUTYRATE 623-42-7
Propionates-and-butyrate
s
140.18149
671
None
375.90 11.7964
655
C6H12O2-3
ETHYL-BUTYRATE 105-54-4
Propionates-and-butyrate
s
160.60808
782
None
394.65 11.4218
656
C7H14O2-D7
N-PROPYL-ISOBUTYRATE
644-49-5
Propionates-andbutyrates
183.70927
854
None
408.65 11.1652
657
C4H6O2-2
METHYL-ACRYLATE 96-33-3 Unsaturated-aliphatic-esters
112.81185
496
None
353.35 11.5345
658
C5H8O2 ETHYL-ACRYLATE 140-88-5
Unsaturated-aliphatic-esters
134.00493
608
None
372.65 11.3663
659
C6H10O2-D3
N-PROPYL-ACRYLATE
925-60-0
Unsaturated-alip
hatic-esters
156.00837
711
None
392.15 11.2539
660
C7H12O2-D1
N-BUTYL-ACRYLATE
141-32-2
Unsaturated-alip
hatic-esters
177.69541
821
None
420.55 11.3305
662
C9H18O2-D1
N-BUTYL-VALERATE
591-68-4
Other-saturatedaliphatic-esters
226.40004
1106
None
459.65 11.2399
663
C7H14O2-D2
ETHYL-ISOVALERATE
108-64-5
Other-saturatedaliphatic-esters
182.91774
852
None
407.45 11.2217
664
C5H8O2-D3
METHYL-METHACRYLATE
80-62-6 Unsaturated-aliphatic-es
ters
134.58778
585
None
373.45 11.7362
665
C6H10O2-D2
ETHYL-METHACRYLATE
97-63-2 Unsaturated-aliphatic-es
ters
155.61264
704
None
390.15 11.4887
666
C7H12O2-D3
N-PROPYL-METHACRYLATE 2210-28-8
Unsaturated-alip
hatic-esters
178.19804
806
None
414.00 11.2325
669
C7H14O2-D5
N-PENTYL-ACETATE
628-63-7
Acetates
183.75686
894
None
421.15 11.2808
670
C10H20O2-D2
2-ETHYLHEXYL-ACETATE
103-09-3
Acetates
250.86684
1111
None
472.92 10.8818
671
C9H10O2-D0
BENZYL-ACETATE 140-11-4
Aromatic-esters 191.9375
0
862
None
487.15 11.5694
672
C8H16O2-D2
ISOBUTYL-ISOBUTYRATE
97-85-8 Propionates-and-butyrate
s
207.33403
908
None
420.65 10.9030

673
C10H20O2-D3
ISOPENTYL-ISOVALERATE 659-70-1
Other-saturatedaliphatic-esters
250.62741
1088
Amber8 467.15 11.1176
674
C19H36O2
METHYL-OLEATE 112-62-9
Unsaturated-aliphatic-es
ters
439.32937
2062
MS Forcite
617.00 10.7908
675
C8H16O2-D4
N-HEXYL-ACETATE 142-92-7
Acetates
205.6058
0
995
None
444.65 11.3739
676
C14H12O2
BENZYL-BENZOATE 120-51-4
Aromatic-esters 263.3469
5
1129
None
596.39 11.6267
677
C11H14O2
BUTYL-BENZOATE 136-60-7
Aromatic-esters 234.3543
3
1014
MS Forcite
523.15 11.5979
678
C3H4O3 ETHYLENE-CARBONATE
96-49-1 Organic-salts 94.82340
477
None
521.35 12.5020
679
C9H18O2-D3
N-HEPTYL-ACETATE
112-06-1
Acetates
227.62932
1105
None
465.55 11.2968
680
C10H20O2-D4
N-OCTYL-ACETATE 112-14-1
Acetates
249.4412
6
1199
None
484.45 11.3969
681
C11H22O2
N-NONYL-ACETATE 143-13-5
Acetates
271.2866
0
1300
None
497.10 11.2116
682
C12H24O2-E1
N-DECYL-ACETATE 112-17-4
Acetates
293.3451
8
1402
None
517.15 11.3227
684
C22H34O4
DIHEPTYL-PHTHALATE
3648-21-3
Aromatic-esters
492.35037
2234
Amber8 663.00 10.4733
685
C8H8O3 METHYL-SALICYLATE
119-36-8
Polyfunctional-esters
176.04921
758
Amber8 493.90 10.6164
686
C26H42O4
DI-N-NONYL-PHTHALATE
84-76-4 Aromatic-esters 581.5505
9
2645
Amber8 707.00 10.9497
687
C14H18O4
DIPROPYL-PHTHALATE
131-16-8
Aromatic-esters
319.97124
1361
None
590.65 10.5985
688
C16H22O4-D1
DIISOBUTYL-PHTHALATE
84-69-5 Aromatic-esters 362.7403
1
1443
Amber8 593.15 10.3986
689
C10H10O4-D3
DIMETHYL-ISOPHTHALATE 1459-93-4
Aromatic-esters
228.13990
916
None
555.15 11.2587
690
C28H46O4-D1
DI-N-DECYL-PHTHALATE
84-77-5 Aromatic-esters 623.4399
2844
Amber8 736.00 11.2140
692
C20H30O4
DI-N-HEXYL-PHTHALATE
84-75-3 Aromatic-esters 447.9957
3
2016
Amber8 640.00 10.3771
693
C10H10O4-D2
DIMETHYL-TEREPHTHALATE 120-61-6
Aromatic-esters
227.02903
945
Amber8 561.15 12.5081
695
C22H44O2
N-BUTYL-STEARATE
123-95-5
Other-saturatedaliphatic-esters
510.90853
2478
None
623.15 10.9730
696
C18H34O4-D1
DIBUTYL-SEBACATE
109-43-3
Other-saturatedaliphatic-esters
438.65662
2109
None
622.15 10.5725
697
C8H16O2-D1
N-BUTYL-N-BUTYRATE
109-21-7
Propionates-andbutyrates
204.66457
996
None
438.15 11.3051
698
C11H20O2
2-ETHYLHEXYL-ACRYLATE 103-11-7
Unsaturated-alip
hatic-esters
267.47570
1162
None
489.15 10.4615
699
C6H10O4-D3
ETHYLENE-GLYCOL-DIACETATE
111-55-7
Acetates
177.64883
813
None
463.65 11.8785
700
C8H14O2-D1
ISOBUTYL-METHACRYLATE 97-86-9 Unsaturated-aliphatic-es
ters
201.43060
859
None
428.15 11.2054
701
C8H14O2 N-BUTYL-METHACRYLATE
97-88-1 Unsaturated-aliphatic-esters
200.02661
911
None
436.15 11.2068
702
C8H8O2 METHYL-BENZOATE 93-58-3 Aromatic-esters 168.55658
730
None
472.65 12.0703
703
C9H10O2 ETHYL-BENZOATE 93-89-0 Aromatic-esters 190.86519
852
Amber8 486.55 11.7859
704
C5H10O3-D1
DIETHYL-CARBONATE
105-58-8
Organic-salts
150.07679
719
None
399.95 11.6129
705
C6H10O4-D2
DIETHYL-OXALATE 95-92-1 Other-saturated-aliphatic-esters
176.48173
804
None
458.61 10.8100

706
C7H12O4 DIETHYL-MALONATE
105-53-3
Other-saturated-aliphati
c-esters
197.85976
920
None
472.05 10.5355
707
C11H22O2-D2
METHYL-DECANOATE
110-42-9
Other-saturatedaliphatic-esters
271.77145
1292
None
505.00 11.6004
708
C17H34O2-D1
ISOPROPYL-MYRISTATE
110-27-0
Other-saturatedaliphatic-esters
402.18407
1891
None
588.00 11.3370
709
C10H16O4-D1
DIMETHYL-1,4-CYCLOHEXANEDICARBOX
94-60-0 Other-sa
turated-aliphatic-esters
250.28883
1020
None
539.15 12.1345
711
C2H6O-1 DIMETHYL-ETHER 115-10-6
Aliphatic-ethers
71.28022
371
None
248.31 12.1286
712
C4H10O-5
DIETHYL-ETHER 60-29-7 Aliphatic-ethers
113.8133
7
590
None
307.58 11.5007
713
C6H14O-3
DIISOPROPYL-ETHER
108-20-3
Aliphatic-ethers
159.52489
715
None
341.45 10.7757
714
C8H18O-4
BUTYL-ETHER
142-96-1
Aliphatic-ethers
200.86698
1018
None
414.15 11.1519
715
C5H12O-D2
METHYL-TERT-BUTYL-ETHER 1634-04-4
Aliphatic-ethers
135.87447
575
None
328.35 11.9001
716
C8H18O-D1
DI-SEC-BUTYL-ETHER
6863-58-7
Aliphatic-ethers
202.91965
898
None
394.20 10.6653
717
C3H8O-3 METHYL-ETHYL-ETHER
540-67-0
Aliphatic-ethers
92.40613
486
None
280.50 11.9202
718
C4H10O-D2
METHYL-N-PROPYL-ETHER 557-17-5
Aliphatic-ethers
114.63594
596
None
312.20 11.7012
719
C7H16O-D1
ISOPROPYL-BUTYL-ETHER 1860-27-1
Aliphatic-ethers
179.39127
882
None
382.30 11.0350
720
C5H12O-E1
METHYL-ISOBUTYL-ETHER 625-44-5
Aliphatic-ethers
136.96476
661
None
331.70 11.5819
721
C4H10O-D1
METHYL-ISOPROPYL-ETHER 598-53-8
Aliphatic-ethers
114.30968
551
None
303.92 11.5655
722
C12H26O-1
DIHEXYLETHER
112-58-3
Aliphatic-ethers
288.25622
1443
None
498.85 11.3039
723
C5H12O-E2
METHYL-N-BUTYL-ETHER
628-28-4
Aliphatic-ethers
136.65485
703
None
343.31 11.6863
724
C4H6O-D2
DIVINYL-ETHER 109-93-3
Aliphatic-ethers
103.42392
463
None
301.45 10.6491
725
C5H12O-6
ETHYL-PROPYL-ETHER
628-32-0
Aliphatic-ethers
135.34477
701
None
337.01 11.4264
726
C18H38O-D0
DINONYL-ETHER 2456-27-1
Aliphatic-ethers
418.39950
2045
None
591.00 11.5451
727
C10H12O ANETHOLE
104-46-1
Other-ethers/diethers 201.4456
8
908
None
508.45 12.0053
728
C4H8O2-2
1,4-DIOXANE
123-91-1
Epoxides
110.1381
5
552
Amber8 374.47 12.2221
729
C3H6O3-D2
TRIOXANE
110-88-3
Epoxides
100.0903
5
500
None
387.65 11.9386
730
C8H18O DI-TERT-BUTYL-ETHER
6163-66-2
Aliphatic-ethers
201.60978
782
None
380.40 11.5025
731
C16H34O-D1
DI-N-OCTYL-ETHER
629-82-3
Aliphatic-ethers
375.83975
1849
None
559.65 11.1937
732
C10H22O-D1
DI-N-PENTYL-ETHER
693-65-2
Aliphatic-ethers
244.53597
1230
None
459.90 11.2801
733
C5H12O METHYL-SEC-BUTYL-ETHER 6795-87-5
Aliphatic-ethers
135.51026
647
None
332.15 11.4073
734
C6H14O-E2
METHYL-TERT-PENTYL-ETHER
994-05-8
Aliphati
c-ethers
156.55472
660
None
359.51 11.9135
735
C6H14O-E3
TERT-BUTYL-ETHYL-ETHER 637-92-3
Aliphatic-ethers
157.14769
686
None
345.95 11.4548
736
C6H14O-E4
METHYL-N-PENTYL-ETHER 628-80-8
Aliphatic-ethers
158.31657
808
None
372.00 11.5516

737
C7H16O-E2
ETHYL-TERT-PENTYL-ETHER 919-94-8
Aliphatic-ethers
177.47055
772
None
374.57 11.4038
738
C3H8O2-1
METHYLAL
109-87-5
Other-ethers/diethers
105.01645
533
None
315.00 10.5180
739
C6H14O2-D1
ACETAL 105-57-7
Other-ethers/diethers 170.9470
2
800
Amber8 376.65 11.2091
740
C7H16O-D2
ISOPROPYL-ISOBUTYL-ETHER
78448-33-6
Aliphati
c-ethers
181.14202
828
None
371.20 10.8966
741
C4H8O-D1
1,2-EPOXY-2-METHYLPROPANE
558-30-5
Epoxides
106.36840
487
None
324.65 11.5393
742
C2H4O-2 ETHYLENE-OXIDE 75-21-8 Epoxides
62.12989
299
None
283.60 11.8357
743
C3H6O-4 PROPYLENE-OXIDE 75-56-9 Epoxides
83.66130
418
None
307.65 11.6102
744
C3H6O-D0
1,3-PROPYLENE-OXIDE
503-30-0
Epoxides
81.30314
445
None
321.00 12.2001
745
C4H8O-5 VINYL-ETHYL-ETHER
109-92-2
Aliphatic-ethers
108.23360
524
None
308.70 10.7648
746
C6H14O-D1
DI-N-PROPYL-ETHER
111-43-3
Aliphatic-ethers
157.04572
797
None
363.23 11.2945
747
C6H12O-D1
BUTYL-VINYL-ETHER
111-34-2
Aliphatic-ethers
152.06113
740
None
366.97 10.8482
748
C6H14O-2
ETHYL-BUTYL-ETHER
628-81-9
Aliphatic-ethers
157.20590
805
None
365.35 11.3658
749
C8H18O4 TRIETHYLENE-GLYCOL-DIMETHYL-ETHE
112-49-2
Other-et
hers/diethers 236.37235
1142
None
489.15 12.1600
750
C4H10O2 1,2-DIMETHOXYETHANE
110-71-4
Other-ethers/diethers
126.37858
632
None
357.75 12.1527
751
C6H14O3-D1
DIETHYLENE-GLYCOL-DIMETHYL-ETHER
111-96-6
Other-ethers/diethers 181.51311
881
None
435.65 12.1452
752
C10H22O5
TETRAETHYLENE-GLYCOL-DIMETHYL-ET
143-24-8
Other-ethers/diethers 291.56905
1393
None
548.95 12.5168
753
C8H18O3-D1
DIETHYLENE-GLYCOL-DIETHYL-ETHER 112-36-7
Other-et
hers/diethers 222.74674
1112
None
462.15 11.5103
754
C12H26O3
DIETHYLENE-GLYCOL-DI-N-BUTYL-ETH
112-73-2
Other-ethers/diethers 309.86042
1539
None
529.15 11.4899
755
C9H12O BENZYL-ETHYL-ETHER
539-30-0
Other-ethers/diethers
186.36198
869
None
458.15 11.2829
756
C7H8O-1 METHYL-PHENYL-ETHER
100-66-3
Other-ethers/diethers
142.77828
645
None
426.73 11.6627
757
C8H10O-4
PHENETOLE
103-73-1
Other-ethers/diethers
163.70996
760
None
443.15 11.3895
758
C14H14O DIBENZYL-ETHER 103-50-4
Other-ethers/diethers 260.3564
3
1153
None
561.45 10.6382
759
C12H10O DIPHENYL-ETHER 101-84-8
Other-ethers/diethers 214.5986
6
921
None
531.46 11.2476
760
C3H6O-5 VINYL-METHYL-ETHER
107-25-5
Aliphatic-ethers
87.45312
417
None
278.65 10.7365
761
C4H8O 1,2-EPOXYBUTANE 106-88-7
Epoxides
106.06265
518
None
336.57 11.4900
762
C9H12O2 CUMENE-HYDROPEROXIDE
80-15-9 Peroxides
195.87578
792
MS Forcite
442.70 10.3178
763
C4H10O2-D3
T-BUTYL-HYDROPEROXIDE 75-91-2 Peroxides
127.3310
3
515
None
388.15 11.6154
764
C6H12O2-D2
CYCLOHEXYL-PEROXIDE
766-07-4
Peroxides
152.96344
689
None
490.00 12.4652
765
C18H22O2
DICUMYLPEROXIDE 80-43-3 Peroxides
365.77785
1395
None
669.00 12.2049
766
C10H20O2
P-MENTHANE-HYDROPEROXIDE
80-47-7 Peroxides
240.10343
927
None
532.00 12.1354

767
C4H6O 2,5-DIHYDROFURAN
1708-29-8
Epoxides
93.24669
456
None
339.00 11.8287
768
C4H4O FURAN 110-00-9
Epoxides
87.67799
368
None
304.50 10.8809
769
C4H8O-4 TETRAHYDROFURAN 109-99-9
Epoxides
99.71173
514
None
339.12 11.9887
770
C12H8O DIBENZOFURAN
132-64-9
Epoxides
203.30533
883
None
558.31 11.9618
771
C14H10O4
BENZOYL-PEROXIDE
94-36-0 Peroxides
281.0133
8
1180
None
669.00 12.3498
772
C8H18O2 DI-T-BUTYL-PEROXIDE
110-05-4
Peroxides
217.5791
9
846
None
384.15 10.9691
773
C4H10O2-D10
N-BUTYLHYDROPEROXIDE
4813-50-7
Peroxides
126.7577
632
Amber8 405.00 11.4920
774
C12H18O2
M-DIISOPROPYL-BENZENE-HYDROPEROX
26762-93-6
Peroxides
265.01123
1117
None
620.00 12.5129
775
C9H8O 2-METHYLBENZOFURAN
4265-25-2
Epoxides
165.7973
3
742
None
470.15 11.6870
778
CCL4
CARBON-TETRACHLORIDE
56-23-5 C1/C2-aliphatic-chlorides
127.86197
260
None
349.79 11.9305
779
CH3CL METHYL-CHLORIDE 74-87-3 C1/C2-aliphatic-chlorides
60.39602
230
None
248.93 11.2224
780
C2H5CL ETHYL-CHLORIDE 75-00-3 C1/C2-aliphatic-chlorides
81.86618
352
None
285.42 11.2074
781
C2H3CL VINYL-CHLORIDE 75-01-4 C1/C2-aliphatic-chlorides
76.42476
286
None
259.25 11.2238
782
C4H6CL2 1,4-DICHLORO-TRANS-2-BUTENE
110-57-6
C3/higher-alipha
tic-chlorides 142.37660
516
None
429.26 11.4473
783
C4H8CL2 1,4-DICHLOROBUTANE
110-56-5
C3/higher-aliphatic-chlo
rides 149.35468
582
None
428.25 10.9894
784
C5H10CL2
1,5-DICHLOROPENTANE
628-76-2
C3/higher-alipha
tic-chlorides 171.70036
685
None
456.16 10.7364
785
CH2CL2 DICHLOROMETHANE 75-09-2 C1/C2-aliphatic-chlorides
82.74651
258
None
312.90 11.4868
786
CHCL3 CHLOROFORM
67-66-3 C1/C2-aliphatic-chlorides
105.6513
6
273
None
334.33 11.4120
787
C2H4CL2-1
1,1-DICHLOROETHANE
75-34-3 C1/C2-aliphatic-chloride
s
104.62625
345
None
330.45 11.0085
788
C2H4CL2-2
1,2-DICHLOROETHANE
107-06-2
C1/C2-aliphaticchlorides
104.32631
362
None
356.59 11.7257
789
C2H3CL3 1,1,2-TRICHLOROETHANE 79-00-5 C1/C2-aliphatic-chlorides
127.44445
344
None
387.00 11.3343
790
C2CL6 HEXACHLOROETHANE
67-72-1 C1/C2-aliphatic-chlorides
191.76562
354
None
458.00 12.3321
791
C3H6CL2 1,2-DICHLOROPROPANE
78-87-5 C3/higher-aliphatic-chlorides
129.19195
428
MS Forcite
369.52 10.4180
792
C2H3CL3-D0
1,1,1-TRICHLOROETHANE 71-55-6 C1/C2-aliphatic-chloride
s
127.33826
324
None
347.23 11.4229
793
C2H2CL4-D1
1,1,1,2-TETRACHLOROETHANE
630-20-6
C1/C2-al
iphatic-chlorides
149.56515
332
None
403.65 11.6315
794
C2H2CL4-D2
1,1,2,2-TETRACHLOROETHANE
79-34-5 C1/C2-aliphaticchlorides
149.62870
338
None
418.25 11.5614
795
C3H7CL-2
ISOPROPYL-CHLORIDE
75-29-6 C3/higher-aliphatic-chlo
rides 103.72581
426
None
308.85 10.9867
796
C3H3CL PROPARGYL-CHLORIDE
624-65-7
C3/higher-aliphatic-chlo
rides 93.47020
345
None
331.00 11.4702
797
C3H5CL3 1,2,3-TRICHLOROPROPANE 96-18-4 C3/higher-aliphatic-chlorides
147.66696
428
MS Forcite
430.00 10.3145
798
C4H9CL-D1
ISOBUTYL-CHLORIDE
513-36-0
C3/higher-alipha
tic-chlorides 125.85676
514
None
342.00 11.1906

799
C4H9CL-3
TERT-BUTYL-CHLORIDE
507-20-0
C3/higher-alipha
tic-chlorides 125.36418
453
None
323.75 11.1851
800
C4H8CL2-D1
1,2-DICHLOROBUTANE
616-21-7
C3/higher-alipha
tic-chlorides 142.95036
522
MS Forcite
397.15 10.6673
801
C4H8CL2-D2
2,3-DICHLOROBUTANE
7581-97-7
C3/higher-alipha
tic-chlorides 146.99068
498
None
392.65 11.5254
802
C2HCL3 TRICHLOROETHYLENE
79-01-6 C1/C2-aliphatic-chlorides
120.08422
317
None
360.10 11.6844
803
C2CL4 TETRACHLOROETHYLENE
127-18-4
C1/C2-aliphatic-chloride
s
141.31563
328
None
394.40 11.5706
804
C3H5CL ALLYL-CHLORIDE 107-05-1
C3/higher-aliphatic-chlorides
98.28348
398
None
318.30 11.3104
805
C4CL6 HEXACHLORO-1,3-BUTADIENE
87-68-3 C3/higher-aliphatic-chlo
rides 226.97087
470
None
486.15 10.8678
806
C7H7CL-D1
BENZYL-CHLORIDE 100-44-7
Aromatic-chlorides
154.02779
637
None
452.55 11.5523
807
C6H5CL CHLOROBENZENE 108-90-7
Aromatic-chlorides
132.8356
5
517
None
404.87 11.1820
808
C6H4CL2-1
O-DICHLOROBENZENE
95-50-1 Aromatic-chlorides
154.06682
518
None
453.57 11.4771
809
C6H4CL2-2
M-DICHLOROBENZENE
541-73-1
Aromatic-chlorid
es
155.25813
534
None
446.23 11.4814
810
C6H4CL2-3
P-DICHLOROBENZENE
106-46-7
Aromatic-chlorid
es
155.59607
518
None
447.21 11.3437
811
C6CL6 HEXACHLOROBENZENE
118-74-1
Aromatic-chlorides
238.13429
552
None
582.55 12.1383
812
C7H5CL3 BENZOTRICHLORIDE
98-07-7 Aromatic-chlorides
198.6597
5
625
None
486.65 11.4138
813
C7H7CL-D2
O-CHLOROTOLUENE 95-49-8 Aromatic-chlorides
153.4493
3
616
None
432.30 11.6582
814
C7H7CL-D3
P-CHLOROTOLUENE 106-43-4
Aromatic-chlorides
154.77009
626
None
435.65 11.5590
815
C7H6CL2 2,4-DICHLOROTOLUENE
95-73-8 Aromatic-chlorides
175.9662
1
622
None
474.25 11.8239
816
C2H2CL2-D2
CIS-1,2-DICHLOROETHYLENE
156-59-2
C1/C2-al
iphatic-chlorides
97.55677
298
None
333.65 11.3380
817
C2H2CL2-D3
TRANS-1,2-DICHLOROETHYLENE
156-60-5
C1/C2-al
iphatic-chlorides
98.08794
302
None
320.85 11.6900
818
C5CL6 HEXACHLOROCYCLOPENTADIENE
77-47-4 C3/higher-aliphatic-chlo
rides 232.55614
503
None
512.15 11.3055
819
C4H5CL CHLOROPRENE
126-99-8
C3/higher-aliphatic-chlorides
113.88346
440
None
332.55 11.2466
820
C3H7CL-1
PROPYL-CHLORIDE 540-54-5
C3/higher-aliphatic-chlo
rides 103.98874
463
None
319.67 11.2804
821
C4H9CL-1
1-CHLOROBUTANE 109-69-3
C3/higher-aliphatic-chlo
rides 126.21224
569
None
351.58 11.2603
822
C4H9CL-2
2-CHLOROBUTANE 78-86-4 C3/higher-aliphatic-chlorides
125.07502
516
None
341.25 11.1150
823
C5H11CL 1-CHLOROPENTANE 543-59-9
C3/higher-aliphatic-chlorides
148.03441
675
None
381.54 11.1858
824
C10H7CL 1-CHLORONAPHTHALENE
90-13-1 Aromatic-chlorides
188.6845
2
753
None
532.45 11.8946
825
C2HCL5 PENTACHLOROETHANE
76-01-7 C1/C2-aliphatic-chlorides
169.90364
347
MS Forcite
433.03 11.8587
826
C2H2CL2-D1
1,1-DICHLOROETHYLENE
75-35-4 C1/C2-aliphatic-chloride
s
98.34468
295
None
304.71 11.5189
827
C6H3CL3 1,2,4-TRICHLOROBENZENE 120-82-1
Aromatic-chlorides
176.56227
531
None
486.15 11.7856
828
C4H6CL2-E3
1,4-DICHLORO-CIS-2-BUTENE
1476-11-5
C3/highe
r-aliphatic-chlorides 142.81786
510
None
425.65 11.1687

829
CCLN
CYANOGEN-CHLORIDE
506-77-4
Nitriles
64.71771
198
None
286.00 12.0139
830
C3H5CL-D0
2-CHLOROPROPENE 557-98-2
C3/higher-aliphatic-chlo
rides 98.07158
380
None
295.80 11.3356
831
C7H4CL2O
M-CHLOROBENZOYL-CHLORIDE
618-46-2
Polyfunc
tional-C,H,O,halide
181.15811
616
None
498.00 11.9019
832
C4H6CL2-E2
3,4-DICHLORO-1-BUTENE 760-23-6
C3/higher-alipha
tic-chlorides 141.42186
484
None
388.00 11.4558
833
C4H6CL2-E1
1,3-DICHLORO-TRANS-2-BUTENE
10075-38-4
C3/highe
r-aliphatic-chlorides 141.21810
508
None
401.15 11.5855
834
C7H6CL2-D1
BENZYL-DICHLORIDE
98-87-3 Aromatic-chlorides
176.02358
635
None
487.00 11.5701
835
CH2CLF CHLOROFLUOROMETHANE
593-70-4
C,H,multihalogen-compoun
ds
68.19157
259
None
264.06 11.1905
836
CCL2F2 DICHLORODIFLUOROMETHANE 75-71-8 C,H,multihalogen-compounds
98.24066
253
None
243.36 11.5318
837
CCL3F TRICHLOROFLUOROMETHANE 75-69-4 C,H,multihalogen-compounds
113.60376
260
None
296.97 11.6677
838
CHCLF2 CHLORODIFLUOROMETHANE 75-45-6 C,H,multihalogen-compounds
76.42202
274
None
232.32 10.9593
839
CCLF3 CHLOROTRIFLUOROMETHANE 75-72-9 C,H,multihalogen-compounds
84.75883
304
None
191.74 11.0769
840
C2H2CLF3
2-CHLORO-1,1,1-TRIFLUOROETHANE 75-88-7 C,H,multihalogen
-compounds
106.19360
351
None
279.25 11.0276
841
C2CL2F4-2
1,2-DICHLORO-1,1,2,2-TETRAFLUORO
76-14-2 C,H,mult
ihalogen-compounds
136.20317
350
None
276.92 11.9167
842
C2BR2F4 1,2-DIBROMOTETRAFLUOROETHANE
124-73-2
C,H,multihalogen
-compounds
149.27330
348
None
320.31 11.3947
843
C2HCLF2 2-CHLORO-1,1-DIFLUOROETHYLENE 359-10-4
C,H,multihalogen
-compounds
91.80101
329
None
254.55 11.1873
844
CH3F
METHYL-FLUORIDE 593-53-3
C,H,F-compounds 46.03004
256
None
194.82 11.1707
845
CH2F2 DIFLUOROMETHANE 75-10-5 C,H,F-compounds 54.03435
261
None
221.50 10.9201
846
CHF3
TRIFLUOROMETHANE
75-46-7 C,H,F-compounds 61.68554
274
None
191.09 10.8374
847
CF4
CARBON-TETRAFLUORIDE
75-73-0 C,H,F-compounds 69.66460
299
None
145.09 11.0844
848
C2H5F ETHYL-FLUORIDE 353-36-6
C,H,F-compounds 67.17590
362
None
235.45 11.0541
849
C2H3F3 1,1,1-TRIFLUOROETHANE 420-46-2
C,H,F-compounds 82.39924
325
None
225.81 10.5345
850
C4F10 DECAFLUOROBUTANE
355-25-9
C,H,F-compounds 183.8046
4
543
None
271.15 12.7278
851
C2H2F2 1,1-DIFLUOROETHYLENE
75-38-7 C,H,F-compounds 70.04233
304
None
187.50 10.5298
852
C2F4
PERFLUOROETHENE 116-14-3
C,H,F-compounds 86.12196
342
None
197.51 11.1216
853
CHBRF2 BROMODIFLUOROMETHANE
1511-62-2
C,H,multihalogen-compoun
ds
82.95029
275
None
257.67 10.8739
854
C2H4F2 1,1-DIFLUOROETHANE
75-37-6 C,H,F-compounds 75.47832
360
Amber8 249.13 10.6049
855
CH3BR METHYL-BROMIDE 74-83-9 C,H,Br-compounds
66.78648
237
None
276.71 11.4469
856
C2H5BR ETHYL-BROMIDE 74-96-4 C,H,Br-compounds
88.04151
354
None
311.50 11.2333
857
C2HF5 PENTAFLUOROETHANE
354-33-6
C,H,F-compounds 99.67067
421
None
225.04 11.0071
858
C2H2BR4 1,1,2,2-TETRABROMOETHANE
79-27-6 C,H,Br-compounds
175.37228
350
None
516.65 11.5818

859
C3H7BR-D1
1-BROMOPROPANE 106-94-5
C,H,Br-compounds
110.16834
464
None
344.15 11.2003
860
C3H7BR-D2
2-BROMOPROPANE 75-26-3 C,H,Br-compounds
110.3608
3
436
None
332.56 10.8553
861
C4H9BR-D1
1-BROMOBUTANE 109-65-9
C,H,Br-compounds
132.12321
571
None
374.75 11.1858
862
C7H15BR 1-BROMOHEPTANE 629-04-9
C,H,Br-compounds
198.4617
7
882
None
452.05 11.0830
863
C2H4BR2-D1
1,1-DIBROMOETHANE
557-91-5
C,H,Br-compounds
117.60327
356
None
381.15 11.1370
865
C6H4BR2 M-DIBROMOBENZENE
108-36-1
C,H,Br-compounds
168.03545
539
None
491.15 11.4843
866
C2CL3F3-D1
1,1,1-TRICHLOROTRIFLUOROETHANE 354-58-5
C,H,mult
ihalogen-compounds
150.87023
369
None
319.20 11.8490
867
C6H5BR BROMOBENZENE
108-86-1
C,H,Br-compounds
138.9628
2
521
None
429.24 11.1764
868
CH3I
METHYL-IODIDE 74-88-4 C,H,I-compounds 76.96505
239
None
315.58 11.5843
869
C2H5I ETHYL-IODIDE
75-03-6 C,H,I-compounds 98.70371
360
None
345.45 11.1333
870
C3H7I-D2
N-PROPYL-IODIDE 107-08-4
C,H,I-compounds 120.7924
8
466
None
375.60 11.0939
871
C3H7I-D1
ISOPROPYL-IODIDE
75-30-9 C,H,I-compounds 120.5702
1
436
None
362.65 10.7295
872
C6H5I IODOBENZENE
591-50-4
C,H,I-compounds 149.70158
550
None
461.60 11.2174
873
CH2I2 DIIODOMETHANE 75-11-6 C,H,I-compounds 116.77359
276
None
455.15 11.9169
874
C2CL2F4-1
1,1-DICHLORO-1,2,2,2-TETRAFLUORO
374-07-2
C,H,multihalogen-compounds
137.24994
364
Amber8 276.17 11.9459
875
C2HCL2F3-D1
1,1-DICHLORO-2,2,2-TRIFLUOROETHA
306-83-2
C,H,multihalogen-compounds
129.20558
381
None
301.05 11.2726
876
CHCL2F DICHLOROMONOFLUOROMETHANE
75-43-4 C,H,multihalogen-compoun
ds
90.84714
267
None
282.05 11.2653
877
C10H7BR 1-BROMONAPHTHALENE
90-11-9 C,H,Br-compounds
194.9990
9
764
None
554.25 11.9211
879
C3F6
HEXAFLUOROPROPYLENE
116-15-4
C,H,F-compounds 123.2937
5
475
None
266.82 11.1934
880
CH5N
METHYL-AMINE
74-89-5 n-Aliphatic-primary-amines
53.58027
290
None
280.03 11.6922
881
C2H7N-2 DIMETHYLAMINE 124-40-3
Other-aliphatic-amines 75.65097
382
None
276.02 12.1269
882
C3H9N-3 TRIMETHYL-AMINE 75-50-3 Other-aliphatic-amines 97.99565
461
None
289.73 11.8962
883
C2H7N-1 ETHYL-AMINE
75-04-7 n-Aliphatic-primary-amines
75.27033
401
None
382.00 11.3855
885
C6H15N-1
DIPROPYLAMINE 142-84-7
Other-aliphatic-amines
162.10654
816
None
367.15 11.3495
886
C6H15N-D3
N,N-DIMETHYL-N-BUTYLAMINE
927-62-8
Other-al
iphatic-amines 162.53188
790
None
328.60 11.4049
887
C4H11N-3
DIETHYL-AMINE 109-89-7
Other-aliphatic-amines
118.16786
604
None
321.00 11.6394
888
C3H9N-1 N-PROPYL-AMINE 107-10-8
n-Aliphatic-primary-amines
96.58767
503
None
350.55 11.5452
889
C4H11N-1
N-BUTYL-AMINE 109-73-9
n-Aliphatic-primary-amin
es
118.26214
609
None
377.65 11.5235
890
C5H13N N-PENTYLAMINE 110-58-7
n-Aliphatic-primary-amines
140.36989
717
None
340.88 11.5836
891
C4H11N-2
ISOBUTYL-AMINE 78-81-9 Other-aliphatic-amines 118.5273
9
578
None
386.65 11.4452

892
H4N2
HYDRAZINE
302-01-2
Inorganic-gases 47.98064
246
None
412.25 12.5742
893
C8H19N-D1
DIISOBUTYLAMINE 110-96-3
Other-aliphatic-amines
209.13837
953
None
304.92 11.0968
894
C3H9N-2 ISOPROPYL-AMINE 75-31-0 Other-aliphatic-amines 97.11607
489
None
564.45 11.1322
895
C14H31N TETRADECYLAMINE 2016-42-4
n-Aliphatic-primary-amines
338.38475
1678
None
403.00 11.6515
896
C4H5N-2 PYRROLE 109-97-7
Other-amines/imines
91.41383
401
None
518.00 11.2021
897
C5H13NO2
METHYL-DIETHANOLAMINE 105-59-9
Polyfunctional-a
mides/amines
162.29553
721
None
443.15 10.8227
898
C2H7NO MONOETHANOLAMINE
141-43-5
Polyfunctional-amides/am
ines
86.10187
429
None
541.54 11.8591
899
C4H11NO2-1
DIETHANOLAMINE 111-42-2
Polyfunctional-amides/am
ines
141.66449
676
None
608.54 11.4674
900
C6H15NO3
TRIETHANOLAMINE 102-71-6
Polyfunctional-amides/am
ines
197.82165
830
None
336.15 10.8322
901
C4H11N-D1
SEC-BUTYLAMINE 13952-84-6
Other-aliphatic-amines
118.28991
588
None
317.55 11.3537
902
C4H11N-D2
TERT-BUTYLAMINE 75-64-9 Other-aliphatic-amines 119.8646
4
505
None
407.65 11.3146
903
C6H13N-D1
CYCLOHEXYLAMINE 108-91-8
Other-amines/imines
144.57173
670
None
660.00 11.6841
904
C20H31N DEHYDROABIETYLAMINE
1446-61-3
Other-amines/imines
394.33212
1507
None
473.00 12.1771
905
C6H16N2 HEXAMETHYLENEDIAMINE
124-09-4
Other-amines/imines
178.00490
883
None
557.15 11.5240
906
C7H10N2 TOLUENEDIAMINE 95-80-7 Aromatic-amines 162.09453
727
None
457.65 11.9214
907
C7H9N-D1
BENZYLAMINE
100-46-9
Aromatic-amines 146.7230
6
680
None
447.15 11.8459
908
C6H12N2-E2
TRIETHYLENEDIAMINE
280-57-9
Other-amines/imi
nes
148.89622
663
None
610.00 12.0826
909
C12H11N3-E2
1,3-DIPHENYLTRIAZENE
136-35-6
Aromatic-amines
246.51983
1062
None
473.49 11.4523
910
C7H9N-6 O-TOLUIDINE
95-53-4 Aromatic-amines 146.89735
672
None
476.52 11.7395
911
C7H9N-7 M-TOLUIDINE
108-44-1
Aromatic-amines 147.33953
683
None
473.57 11.6881
912
C7H9N-8 P-TOLUIDINE
106-49-0
Aromatic-amines 147.95755
682
None
539.65 11.6328
913
C6H18N4 TRIETHYLENE-TETRAMINE 112-24-3
Other-amines/imines
209.82306
1002
None
326.45 11.3311
914
C3H7N ALLYLAMINE
107-11-9
Other-amines/imines
90.98300
438
None
390.41 11.4004
915
C2H8N2 ETHYLENEDIAMINE 107-15-3
Other-amines/imines
90.40158
459
None
329.00 11.4592
916
C2H5N ETHYLENE-IMINE 151-56-4
Other-amines/imines
66.50806
338
None
357.05 11.7337
917
C6H15N-D1
DIISOPROPYLAMINE
108-18-9
Other-aliphaticamines 164.80883
714
None
432.00 10.8631
918
C8H19N DIBUTYLAMINE
111-92-2
Other-aliphatic-amines 205.6614
1
1031
None
379.55 11.2817
919
C5H11N PIPERIDINE
110-89-4
Other-amines/imines
122.3275
5
584
None
600.00 12.0598
921
C12H12N2-D1
P-AMINODIPHENYLAMINE
101-54-2
Aromatic-amines
233.37898
1048
None
627.15 10.8176
922
C9H7N-D2
QUINOLINE
91-22-5 Aromatic-amines 162.62494
699
None
510.31 11.7917

923
C7H7NO FORMANILIDE
103-70-8
Polyfunctional-C,H,O,N 151.6771
7
660
None
544.15 11.8393
924
C6H15N3 N-AMINOETHYL-PIPERAZINE 140-31-8
Other-amines/imines
176.76119
812
None
493.55 11.7013
925
C6H12N4 HEXAMETHYLENETETRAMINE 100-97-0
Other-amines/imines
165.32147
722
None
554.00 12.6178
926
C3H10N2 1,2-PROPANEDIAMINE
78-90-0 Other-amines/imines
113.3843
9
551
None
392.45 11.3142
927
C10H15N-E1
N,N-DIETHYLANILINE
91-66-7 Aromatic-amines 211.4689
1
936
None
489.42 10.9345
928
C5H7N N-METHYLPYRROLE 96-54-8 Other-amines/imines
114.29410
491
None
385.89 11.0826
929
C4H4N2-D1
PYRAZINE
290-37-9
Other-amines/imines
100.44585
428
None
389.15 11.4540
930
C12H11N DIPHENYLAMINE 122-39-4
Aromatic-amines 217.76218
965
None
575.15 11.2573
931
C6H8N2-D5
PHENYLHYDRAZINE 100-63-0
Aromatic-amines 141.3330
7
636
None
516.65 11.9978
932
C3H6N6 MELAMINE
108-78-1
Aromatic-amines 138.85382
612
None
704.00 11.7966
933
C10H9N QUINALDINE
91-63-4 Aromatic-amines 183.48478
790
None
520.91 11.7934
934
CH3NO2 NITROMETHANE
75-52-5 C,H,NO2-compounds
69.96049
323
None
374.35 11.5450
935
C2H5NO2 NITROETHANE
79-24-3 C,H,NO2-compounds
90.71035
438
None
387.22 11.5100
936
C3H7NO2-D1
1-NITROPROPANE 108-03-2
C,H,NO2-compounds
112.87031
543
None
404.33 11.4629
937
C3H7NO2-D2
2-NITROPROPANE 79-46-9 C,H,NO2-compounds
113.3175
5
505
None
393.40 11.3422
938
C3H5NO-D2
HYDRACRYLONITRILE
109-78-4
Polyfunctional-n
itriles 96.81169
441
None
494.15 11.5672
939
C4H9NO MORPHOLINE
110-91-8
Polyfunctional-C,H,O,N 113.8156
9
553
None
401.15 12.1063
940
C4H9N PYRROLIDINE
123-75-1
Other-amines/imines
103.8830
2
529
None
359.72 12.2431
941
C5H11N-D0
N-METHYLPYRROLIDINE
120-94-5
Other-amines/imi
nes
126.80134
637
None
352.30 11.9241
943
C4H9NO2-D1
1-NITROBUTANE 627-05-4
C,H,NO2-compounds
134.80905
652
None
425.92 11.3804
944
CHN
HYDROGEN-CYANIDE
74-90-8 Nitriles
44.03059
173
None
298.85 11.1067
945
C2H3N ACETONITRILE
75-05-8 Nitriles
64.20699
291
None
354.75 10.8344
946
C3H5N PROPIONITRILE 107-12-0
Nitriles
85.12898
402
None
370.50 11.3231
947
C3H3N ACRYLONITRILE 107-13-1
Nitriles
80.24672
337
None
350.50 11.1255
948
C4H5N METHACRYLONITRILE
126-98-7
Nitriles
101.7037
3
433
None
363.45 11.2859
949
C4H4N2 SUCCINONITRILE 110-61-2
Nitriles
111.94628
474
None
540.15 12.4193
950
C6H8N2-D1
ADIPONITRILE
111-69-3
Nitriles
155.7848
7
675
None
568.15 11.4417
951
C7H7NO2-D2
O-NITROTOLUENE 88-72-2 C,H,NO2-compounds
161.8725
1
692
None
495.64 11.6950
952
C7H7NO2-D3
P-NITROTOLUENE 99-99-0 C,H,NO2-compounds
163.1201
6
696
None
511.65 11.6669
953
C7H7NO2-D1
M-NITROTOLUENE 99-08-1 C,H,NO2-compounds
163.0952
0
709
None
505.00 11.8514

954
C5H6N2 GLUTARONITRILE 544-13-8
Nitriles
133.66435
574
None
559.15 11.3079
955
C4H7N BUTYRONITRILE 109-74-0
Nitriles
107.14004
512
None
390.75 11.2760
956
C5H9N VALERONITRILE 110-59-8
Nitriles
129.20946
619
None
414.45 11.3741
957
C3H2N2 MALONONITRILE 109-77-3
Nitriles
90.32982
370
None
491.50 12.5031
958
C6H11N HEXANENITRILE 628-73-9
Nitriles
151.09676
726
None
436.75 11.4133
959
C4H7N-D0
ISOBUTYRONITRILE
78-82-0 Nitriles
107.0065
1
481
None
376.76 11.1222
960
C4H5N-E1
TRANS-CROTONITRILE
627-26-9
Nitriles
101.87602
446
None
394.38 11.2141
961
C7H5N BENZONITRILE
100-47-0
Nitriles
136.27908
585
None
464.15 11.5177
962
C5H5N PYRIDINE
110-86-1
Aromatic-amines 105.66368
467
None
388.41 11.1852
963
C6H7N-1 ANILINE 62-53-3 Aromatic-amines 125.23244
590
None
457.15 11.3866
965
C6H13N-D2
HEXAMETHYLENEIMINE
111-49-9
Other-amines/imi
nes
144.55549
673
None
411.15 12.3957
966
C7H9N-5 METHYLPHENYLAMINE
100-61-8
Aromatic-amines 146.2887
0
702
None
469.02 11.5838
967
C8H11N N,N-DIMETHYLANILINE
121-69-7
Aromatic-amines 167.7837
9
761
None
466.69 11.6241
968
C6H7N-D1
2-METHYLPYRIDINE
109-06-8
Aromatic-amines
126.74712
568
None
402.55 11.4002
969
C4H5N-E3
CIS-CROTONITRILE
1190-76-7
Nitriles
101.29760
462
None
380.60 11.1892
971
CH4S
METHYL-MERCAPTAN
74-93-1 Mercaptans
66.60355
270
None
279.11 11.6486
972
C2H6S-1 ETHYL-MERCAPTAN 75-08-1 Mercaptans
88.49108
384
None
308.15 11.4632
973
C3H8S-E1
N-PROPYLMERCAPTAN
107-03-9
Mercaptans
110.44565
485
None
340.87 11.4257
974
C4H10S-D2
TERT-BUTYL-MERCAPTAN
75-66-1 Mercaptans
132.3875
0
487
None
337.37 11.4765
975
C4H10S-E2
ISOBUTYL-MERCAPTAN
513-44-0
Mercaptans
132.38593
538
None
361.64 11.4571
976
C4H10S-E1
SEC-BUTYL-MERCAPTAN
513-53-1
Mercaptans
131.26976
540
None
358.13 11.2671
977
C6H14S N-HEXYLMERCAPTAN
111-31-9
Mercaptans
176.4584
9
805
None
425.81 11.3812
978
C9H20S N-NONYL-MERCAPTAN
1455-21-6
Mercaptans
242.4454
4
1111
None
492.95 11.3996
979
C8H18S-D1
N-OCTYL-MERCAPTAN
111-88-6
Mercaptans
220.41631
1009
None
472.19 11.4058
980
C3H8S-D1
ISOPROPYL-MERCAPTAN
75-33-2 Mercaptans
110.3567
7
458
None
325.71 11.2475
981
C6H12S CYCLOHEXYL-MERCAPTAN
1569-69-3
Mercaptans
157.5463
0
655
None
431.95 11.6781
982
C7H8S BENZYL-MERCAPTAN
100-53-8
Mercaptans
162.7741
6
653
None
472.03 11.4260
983
C3H8S METHYL-ETHYL-SULFIDE
624-89-5
Sulfides/thiophenes
109.50098
482
None
339.80 11.4469
984
C4H10S-D3
METHYL-N-PROPYL-SULFIDE 3877-15-4
Sulfides/thiophe
nes
131.44130
585
None
368.69 11.3783
985
C5H12S-D1
METHYL-T-BUTYL-SULFIDE 6163-64-0
Sulfides/thiophe
nes
152.52967
588
None
372.05 11.5140

987
C6H14S-D1
DI-N-PROPYL-SULFIDE
111-47-7
Sulfides/thiophe
nes
174.18788
803
None
415.98 11.1394
988
C4H10S DIETHYL-SULFIDE 352-93-2
Sulfides/thiophenes
131.0594
1
593
None
365.25 11.3464
990
C2H6S-2 DIMETHYL-SULFIDE
75-18-3 Sulfides/thiophenes
88.68012
363
None
310.48 11.4387
991
C4H4S THIOPHENE
110-02-1
Sulfides/thiophenes
103.1810
4
399
None
357.31 10.7110
992
C8H6S BENZOTHIOPHENE 95-15-8 Sulfides/thiophenes
160.84478
647
None
493.05 11.5689
993
C7H5NS2 2-MERCAPTOBENZOTHIAZOLE 149-30-4
Other-polyfunctional-org
anics 184.06757
658
Amber8 496.15 10.5848
994
C4H10S2 DIETHYL-DISULFIDE
110-81-6
Sulfides/thiophenes
159.87641
656
None
427.13 10.8241
995
C11H24S UNDECYL-MERCAPTAN
5332-52-5
Mercaptans
286.3413
1
1340
None
530.55 11.2973
996
C10H22S N-DECYL-MERCAPTAN
143-10-2
Mercaptans
264.2380
5
1212
None
512.35 11.3275
997
C5H12S 1-PENTANETHIOL 110-66-7
Mercaptans
154.40982
701
None
399.79 11.4357
998
C2H6S2 DIMETHYL-DISULFIDE
624-92-0
Sulfides/thiophenes
116.72895
416
None
382.90 11.0278
999
C6H14S2 DI-N-PROPYLDISULFIDE
629-19-6
Sulfides/thiophenes
203.28960
861
None
469.00 10.6840
1000
C16H34S DI-N-OCTYL-SULFIDE
288761 Sulfides/thiophenes
392.9865
2
1869
None
601.00 11.3645
1001
C12H26S N-DODECYL-MERCAPTAN
112-55-0
Mercaptans
308.4055
6
1418
None
547.75 11.3691
1002
C8H18S TERT-OCTYLMERCAPTAN
141-59-3
Mercaptans
218.6329
5
769
None
428.65 11.5417
1003
C7H16S N-HEPTYL-MERCAPTAN
1639-09-4
Mercaptans
198.4458
5
908
None
450.09 11.3692
1004
C4H10S-D1
N-BUTYL-MERCAPTAN
109-79-5
Mercaptans
132.43478
595
None
371.61 11.4028
1005
C6H6S PHENYL-MERCAPTAN
108-98-5
Mercaptans
138.9575
6
555
None
442.29 11.7883
1006
C4H8S TETRAHYDROTHIOPHENE
110-01-0
Sulfides/thiophenes
115.89577
493
None
394.27 11.6727
1007
C2H6OS DIMETHYL-SULFOXIDE
67-68-5 Polyfunctional-C,H,O,S 98.66647
396
None
464.00 12.1905
1008
C4H8O2S SULFOLANE
126-33-0
Polyfunctional-C,H,O,S 134.5827
3
569
None
560.45 12.8794
1009
C5H10O2S
3-METHYL-SULFOLANE
872-93-5
Polyfunctional-C
,H,O,S 157.61221
643
None
549.15 12.3471
1010
C6H14O2S
DI-N-PROPYL-SULFONE
598-03-8
Polyfunctional-C
,H,O,S 193.94705
882
None
543.00 12.2757
1011
C8H18O2S
DI-N-BUTYL-SULFONE
598-04-9
Polyfunctional-C
,H,O,S 238.17323
1102
None
564.00 11.9545
1012
COF2
CARBONYL-FLUORIDE
353-50-4
Polyfunctional-C,H,O,hal
ide
58.41854
251
None
188.58 12.4651
1013
C2H3CLO ACETYL-CHLORIDE 75-36-5 Polyfunctional-C,H,O,halide
86.91033
328
None
323.90 11.3328
1014
C2H3CLO2
CHLOROACETIC-ACID
79-11-8 Polyfunctional-C,H,O,hal
ide
97.15527
372
None
462.50 11.7411
1015
C2H2CL2O
CHLOROACETYL-CHLORIDE 79-04-9 Polyfunctional-C,H,O,hal
ide
109.42558
348
None
379.15 11.7209
1016
C2HCL3O DICHLOROACETYL-CHLORIDE 79-36-7 Polyfunctional-C,H,O,halide
132.89822
351
None
380.45 11.6851
1017
C2CL4O TRICHLOROACETYL-CHLORIDE
76-02-8 Polyfunctional-C,H,O,hal
ide
153.58029
347
None
391.15 12.1386

1018
C7H5CLO BENZOYL-CHLORIDE
98-88-4 Polyfunctional-C,H,O,halide
158.36824
601
None
470.15 11.6576
1019
C7H4CLF3
P-CHLOROBENZOTRIFLUORIDE
98-56-6 C,H,multihalogen
-compounds
178.87638
642
None
411.85 11.1358
1020
C7H3CL2F3
2,4-DICHLOROBENZOTRIFLUORIDE
320-60-5
C,H,mult
ihalogen-compounds
198.61174
614
None
450.65 11.3684
1021
C6H6CLN-D2
O-CHLOROANILINE 95-51-2 Polyfunctional-C,H,N,halide,(O)
146.61349
581
None
481.99 11.7772
1022
C6H5F FLUOROBENZENE 462-06-6
C,H,F-compounds 118.58796
534
None
357.88 11.0784
1023
C2H5CLO-D1
CHLOROMETHYL-METHYL-ETHER
107-30-2
Polyfunc
tional-C,H,O,halide
93.88977
388
None
332.65 10.9797
1024
C3H7CLO2
3-CHLORO-1,2-PROPANEDIOL
96-24-2 Polyfunctional-C
,H,O,halide
125.73989
508
Amber8 486.15 10.4815
1026
C6F6
PERFLUOROBENZENE
392-56-3
C,H,F-compounds 159.9958
7
606
None
353.41 11.6648
1027
C3H6CL2O-D2
2,3-DICHLORO-1-PROPANOL 616-23-9
Polyfunctional-C
,H,O,halide
137.12911
462
None
457.15 10.8902
1028
C4H8CL2O
DICHLOROETHYL-ETHER
111-44-4
Polyfunctional-C
,H,O,halide
160.23427
608
None
451.65 11.7613
1030
C4H8OS 3-METHYLMERCAPTO-PROPANAL
3268-49-3
Polyfunctional-C
,H,O,S 137.27861
565
None
438.65 11.5248
1031
C2HF3O2 TRIFLUOROACETIC-ACID
76-05-1 Polyfunctional-C,H,O,halide
99.60436
401
None
344.95 11.5506
1032
C6H15NO 6-AMINOHEXANOL 4048-33-3
Polyfunctional-amides/amines
173.73306
858
None
496.15 10.9605
1034
C3H6O2S 3-MERCAPTOPROPIONIC-ACID
107-96-0
Polyfunctional-C
,H,O,S 125.93972
494
None
501.00 10.0483
1035
C7H5CLO2
O-CHLOROBENZOIC-ACID
118-91-2
Polyfunctional-C
,H,O,halide
167.31111
641
None
560.15 12.3537
1036
C9H10O3-D2
4-METHOXYPHENYLACETIC-ACID
104-01-8
Polyfunc
tional-acids
204.02885
855
Amber8 564.00 11.5470
1037
C3H7NO N,N-DIMETHYLFORMAMIDE 68-12-2 Polyfunctional-amides/amines
102.00478
478
None
425.15 12.3537
1039
C4H7NO-E1
2-METHACRYLAMIDE
79-39-0 Polyfunctional-amides/am
ines
116.78891
511
None
488.00 12.0837
1040
C3H5NO-D1
ACRYLAMIDE
79-06-1 Polyfunctional-amides/amines
95.23940
427
None
514.00 11.8978
1041
C6H11NO EPSILON-CAPROLACTAM
105-60-2
Polyfunctional-C,H,O,N
148.70750
686
None
543.15 12.4255
1042
C3H5CLO ALPHA-EPICHLOROHYDRIN 106-89-8
Polyfunctional-C,H,O,hal
ide
107.08391
422
None
391.65 11.9754
1043
C4H7NO-D1
ACETONE-CYANOHYDRIN
75-86-5 Polyfunctional-C,H,O,N
118.80220
467
None
444.00 11.4943
1045
C18H15P TRIPHENYLPHOSPHINE
603-35-0
Other-polyfunctional-org
anics 336.60707
1306
Amber8 650.15 10.7934
1046
C6H18N3OP
HEXAMETHYL-PHOSPHORAMIDE
680-31-9
Organic/
inorganic-compounds
239.12630
863
None
506.15 11.5714
1047
C6H5NO2 NITROBENZENE
98-95-3 C,H,NO2-compounds
141.47531
613
None
483.95 11.5791
1048
C2H4O3-D1
GLYCOLIC-ACID 79-14-1 Polyfunctional-acids
84.25746
389
None
443.00 11.5523
1049
C4H8O2-D1
ACETALDOL
107-89-1
Other-polyfunctional-C,H
,O
119.87806
523
None
444.00 11.2215
1050
C5H4O2 FURFURAL
98-01-1 Other-polyfunctional-C,H,O
115.0019
6
473
None
434.85 10.8258
1051
C4H8O3-D1
ALPHA-HYDROXYISOBUTYRIC-ACID
594-61-6
Polyfunc
tional-acids
127.96471
521
None
485.15 12.3067
1052
C7H7NO3 O-NITROANISOLE 91-23-6 Polyfunctional-C,H,O,N 173.94597
739
None
546.15 11.3746

1054
COS
CARBONYL-SULFIDE
463-58-1
Inorganic-gases 65.78119
202
None
223.00 11.9678
1055
CCL2O PHOSGENE
75-44-5 Polyfunctional-C,H,O,halide
87.45852
248
None
280.71 11.8714
1056
C8H14O4-D2
6-ACETOXY-2,4-DIMETHYL-M-DIOXANE
828-00-2
Polyfunctional-esters 214.92051
913
None
480.00 11.3689
1057
C8H10O4 ETHYLENE-GLYCOL-DIACRYLATE
136911 Unsaturated-aliphatic-es
ters
209.88955
880
None
503.00 12.0303
1058
C6H12O3-E2
PG-MONOMETHYL-ETHER-ACETATE
108-65-6
Polyfunc
tional-esters 174.66345
786
Amber8 418.95 11.3618
1059
C9H18O4 DPG-MONOMETHYL-ETHER-ACETATE
88917-22-0
Polyfunctional-e
sters 253.72326
1121
None
482.45 10.8232
1060
C6H10O2-D4
METHOXYDIHYDROPYRAN
4454-05-1
Other-polyfuncti
onal-C,H,O
147.34415
668
None
400.75 10.8499
1062
H3PO4 ORTHOPHOSPHORIC-ACID
7664-38-2
Inorganic-acids 87.48438
355
None
680.00 11.6042
1063
HNO3
NITRIC-ACID
7697-37-2
Inorganic-acids 59.4379 262
Amber8 356.15 12.7768
1064
HCL
HYDROGEN-CHLORIDE
7647-01-0
Inorganic-acids 37.93089
123
None
188.15 12.0114
1065
HF
HYDROGEN-FLUORIDE
7664-39-3
Inorganic-acids 23.34040
113
None
292.67 12.2330
1066
HBR
HYDROGEN-BROMIDE
10035-10-6
Inorganic-acids 44.22611
123
None
206.45 11.8127
1067
HI
HYDROGEN-IODIDE 10034-85-2
Inorganic-acids 54.38980
123
None
237.55 11.5250
1069
H3PO2 HYPOPHOSPHOROUS-ACID
6303-21-5
Inorganic-acids 68.51391
274
Amber8 403.15 10.7637
1070
H3N
AMMONIA 7664-41-7
Inorganic-bases 30.80963
167
None
239.72 10.4574
1076
H2O
WATER 7732-18-5
Other-inorganics
25.73454
136
None
373.15 11.8637
1077
H2S
HYDROGEN-SULFIDE
2148878 Inorganic-gases 45.32294
153
None
212.80 11.3283
1080
PCL3
PHOSPHORUS-TRICHLORIDE 2125683 Inorganic-halides
120.9136
2
276
None
349.25 11.4118
1082
PSCL3 PHOSPHORUS-THIOCHLORIDE 3982-91-0
Inorganic-halides
144.83739
319
None
398.15 11.4301
1083
P4S10 PHOSPHORUS-PENTASULFIDE 1314-80-3
Other-inorganics
381.64364
554
None
787.15 11.5720
1084
POCL3 PHOSPHORUS-OXYCHLORIDE 10025-87-3
Inorganic-halides
124.46369
312
None
378.65 12.2360
1093
CS2
CARBON-DISULFIDE
75-15-0 Sulfides/thiophenes
83.71052
206
None
319.38 11.1867
1106
SOCL2 THIONYL-CHLORIDE
2125597 Inorganic-halides
101.4942
3
261
None
348.75 12.6249
1124
NF3
NITROGEN-TRIFLUORIDE
7783-54-2
Inorganic-gases 59.88307
238
None
144.09 11.1334
1135
N2F4
TETRAFLUOROHYDRAZINE
10036-47-2
Inorganic-gases 86.43599
317
None
198.95 11.6206
1142
H2O2
HYDROGEN-PEROXIDE
7722-84-1
Other-inorganics
38.88302
189
None
423.35 12.2291
1144
I2
IODINE 7553-56-2
Elements
94.63197
173
None
457.56 12.4056
1146
C5H8O2-D6
GLUTARALDEHYDE 111-30-8
Aldehydes
135.4356
2
631
Amber8 461.15 11.7160
1150
C10H22-D1
2,3-DIMETHYLOCTANE
7146-60-3
Dimethylalkanes
232.44593
1052
None
437.46 11.3800
1151
C10H22-D2
2,4-DIMETHYLOCTANE
4032-94-4
Dimethylalkanes
233.38423
1071
None
429.05 11.1174

1152
C10H22-D3
2,5-DIMETHYLOCTANE
15869-89-3
Dimethylalkanes
233.34512
1056
None
431.65 11.1157
1153
C10H22-D4
2,6-DIMETHYLOCTANE
2051-30-1
Dimethylalkanes
233.24886
1088
None
433.53 11.2127
1154
C10H22-D5
2,7-DIMETHYLOCTANE
1072-16-8
Dimethylalkanes
234.33035
1084
None
433.02 11.2306
1155
C8H10O-2
M-ETHYLPHENOL 620-17-7
Aromatic-alcohols
163.55817
744
None
491.57 11.4813
1156
C15H24O-D1
2,6-DI-TERT-BUTYL-P-CRESOL
128-37-0
Aromatic
-alcohols
310.56858
1236
Amber8 541.15 11.2038
1157
C8H10O 2-PHENYLETHANOL 60-12-8 Aromatic-alcohols
163.55564
757
None
492.05 11.2806
1158
C9H20O-D1
2,6-DIMETHYL-4-HEPTANOL 108-82-7
Other-aliphaticalcohols
222.10748
983
None
451.00 10.7383
1159
C9H12O-D1
1-PHENYL-1-PROPANOL
93-54-9 Aromatic-alcohols
185.31789
847
None
492.15 11.4650
1160
C9H12O-D2
1-PHENYL-2-PROPANOL
698-87-3
Aromatic-alcohol
s
187.85368
801
None
493.15 11.2374
1161
C9H12O-D3
2-PHENYL-1-PROPANOL
1123-85-9
Aromatic-alcohol
s
187.66444
804
None
497.65 11.3397
1162
C9H12O-D4
3-PHENYL-1-PROPANOL
122-97-4
Aromatic-alcohol
s
186.09340
861
None
508.15 10.9916
1164
C8H10O-D1
ALPHA-METHYLBENZYL-ALCOHOL
98-85-1 Aromatic-alcohol
s
165.58890
724
None
477.15 11.3835
1165
C8H10O-D2
P-TOLUALCOHOL 589-18-4
Aromatic-alcohols
165.55767
747
None
490.15 11.7128
1166
C8H10O-D5
O-TOLUALCOHOL 89-95-2 Aromatic-alcohols
164.1956
7
751
None
497.15 11.4111
1167
C8H10O-D6
M-TOLUALCOHOL 587-03-1
Aromatic-alcohols
163.93676
757
None
490.15 11.2363
1168
C14H22O P-TERT-OCTYLPHENOL
140-66-9
Aromatic-alcohols
294.64946
1098
None
563.60 11.6469
1169
C11H16O P-TERT-AMYLPHENOL
80-46-6 Aromatic-alcohols
229.4523
0
919
None
535.65 11.7379
1170
C15H16O P-CUMYLPHENOL 599-64-4
Aromatic-alcohols
278.4536
9
1134
None
608.15 11.0435
1172
C5H12O2-D5
2,4-PENTANEDIOL 625-69-4
Polyols 147.44986
672
None
474.15 10.4077
1173
C6H12-10
3-METHYL-TRANS-2-PENTENE
616-12-6
Methylal
kenes 139.01428
674
None
343.59 11.7101
1174
C7H14-D3
5-METHYL-1-HEXENE
3524-73-0
Methylalkenes
163.67131
757
None
358.46 11.1844
1175
C8H16O2 1,4-CYCLOHEXANEDIMETHANOL
105-08-8
Cycloaliphatic-a
lcohols 196.46873
832
None
556.15 11.5520
1177
C9H18-D2
2-METHYL-1-OCTENE
4588-18-5
Methylalkenes
206.68231
993
None
417.80 11.3157
1178
C8H16-E2
2-METHYL-1-HEPTENE
15870-10-7
Methylalkenes
185.36833
883
None
392.37 11.3383
1179
C9H6O6 TRIMELLITIC-ACID
528-44-9
Aromatic-carboxylic-acid
s
220.60501
839
None
675.00 10.6464
1181
C18H30O2
LINOLENIC-ACID 463-40-1
Other-aliphatic-acids
408.50047
1873
Amber8 632.00 10.0929
1182
C20H30O2
ABIETIC-ACID
514-10-3
Other-aliphatic-acids
398.13263
1475
Amber8 649.70 11.4968
1183
C9H16O4 AZELAIC-ACID
123-99-9
Dicarboxylic-acids
244.0452
1110
Amber8 633.36 12.2356
1184
C5H10O2 NEOPENTANOIC-ACID
75-98-9 Other-aliphatic-acids 139.7631
4
563
None
436.95 12.5570
1185
C15H30O2
PENTADECANOIC-ACID
1002-84-2
n-Aliphatic-acid
s
359.90312
1751
None
612.05 10.5735

1186
C8H16O2-D6
2-ETHYL-HEXANOIC-ACID 149-57-5
Other-aliphaticacids 205.30264
910
Amber8 501.15 11.9799
1187
C7H14O2-D3
N-HEPTANOIC-ACID
111-14-8
n-Aliphatic-acid
s
183.52011
880
Amber8 496.15 12.2647
1188
C6H12O2-D6
NEOHEXANOIC-ACID
595-37-9
Other-aliphaticacids 160.22316
649
None
460.15 12.6183
1189
C7H14O2-D9
NEOHEPTANOIC-ACID
1185-39-3
Other-aliphaticacids 180.80329
748
None
475.65 10.6325
1190
C20H28O2
DEHYDROABIETIC-ACID
1740-19-8
Other-aliphaticacids 394.74753
1431
None
645.00 11.2681
1191
C17H34O2
N-HEPTADECANOIC-ACID
506-12-7
n-Aliphatic-acid
s
403.07845
1941
None
635.75 10.6933
1192
C19H38O2
NONADECANOIC-ACID
646-30-0
n-Aliphatic-acid
s
446.57835
2176
None
659.15 10.7878
1193
C20H40O2
N-EICOSANIC-ACID
506-30-9
n-Aliphatic-acid
s
468.60837
2285
None
670.15 10.7517
1194
C4H4O4-D1
FUMARIC-ACID
110-17-8
Dicarboxylic-acids
127.22026
531
None
563.15 10.4558
1195
C7H12O4-D1
PIMELIC-ACID
111-16-0
Dicarboxylic-acids
199.80219
898
Amber8 615.25 12.8827
1196
C8H14O4-D1
SUBERIC-ACID
505-48-6
Dicarboxylic-acids
221.84178
1006
Amber8 625.00 12.7648
1197
C9H8O2 CINNAMIC-ACID 140-10-3
Aromatic-carboxylic-acids
184.22634
808
None
573.15 11.8191
1198
C10H18O4
SEBACIC-ACID
111-20-6
Dicarboxylic-acids
266.17139
1211
Amber8 642.09 12.2207
1200
C5H6O4-E2
ITACONIC-ACID 97-65-4 Dicarboxylic-acids
146.5196
5
612
None
601.00 12.1951
1201
C6H12O2-D4
2-ETHYL-BUTYRIC-ACID
88-09-5 Other-aliphatic-acids
162.70798
708
None
466.95 12.0200
1203
C5H8O4 GLUTARIC-ACID 110-94-1
Dicarboxylic-acids
155.9151
3
684
Amber8 595.54 12.3483
1204
C10H6O8 PYROMELLITIC-ACID
89-05-4 Aromatic-carboxylic-acids
256.58546
1002
Amber8 722.00 10.2344
1205
C13H18O2
IBUPROFEN
15687-27-1
Aromatic-carboxylic-acid
s
281.15539
1137
Amber8 580.45 11.4573
1206
C9H14-D2
1-METHYL-4-VINYLCYCLOHEXENE
17699-86-4
Cycloalk
enes
183.30751
809
None
425.15 11.6121
1207
C12H8O4 2,6-NAPHTHALENEDICARBOXYLIC-ACID
1141-38-4
Aromatic
-carboxylic-acids
239.03015
980
None
695.00 10.4863
1208
C5H4O3 METHYL-MALEIC-ANHYDRIDE 616-02-4
Anhydrides
125.7701
3
531
None
486.15 12.1827
1211
C7H14O2-D8
N-HEXYL-FORMATE 629-33-4
Formates
185.3410
1
892
None
428.65 11.5453
1212
C8H16O2-D5
N-HEPTYL-FORMATE
112-23-2
Formates
207.51643
994
None
451.25 11.5677
1213
C6H10-D4
1,2-HEXADIENE 592-44-9
Dialkenes
134.8392
3
652
None
349.15 11.7592
1214
C7H12O2-D4
CYCLOHEXYL-FORMATE
4351-54-6
Formates
167.69431
747
Amber8 435.65 10.3601
1215
C6H12O2 TERT-BUTYL-ACETATE
540-88-5
Acetates
161.5184
3
674
None
369.15 11.4653
1216
C5H10O2-6
METHYL-ISOBUTYRATE
547-63-7
Propionates-andbutyrates
140.18916
641
None
365.45 11.6214
1217
C6H12O2-4
ETHYL-ISOBUTYRATE
97-62-1 Propionates-and-butyrate
s
161.73011
756
None
383.00 11.1981
1218
C6H10O2-D5
ISOPROPYL-ACRYLATE
689-12-3
Unsaturated-alip
hatic-esters
157.47960
677
None
383.15 10.9726
1219
C8H8O2-D3
BENZYL-FORMATE 104-57-4
Aromatic-esters 172.8837
2
742
Amber8 476.15 10.2674

1220
C20H38O2
CETYL-METHACRYLATE
2495-27-4
Unsaturated-alip
hatic-esters
461.58043
2174
None
641.00 11.9291
1221
C7H10O2 ALLYL-METHACRYLATE
96-05-9 Unsaturated-aliphatic-esters
173.59702
747
None
412.65 11.2856
1222
C14H12O4
DIMETHYL-2,6-NAPHTHALENEDICARBOX
840-65-3
Aromatic-esters 283.118 1172
Amber8 650.86 12.9164
1223
C8H14O2-D2
CYCLOHEXYL-ACETATE
622-45-7
Acetates
187.78057
829
Amber8 447.15 11.6818
1224
C4H6O3-D1
PROPYLENE-CARBONATE
108-32-7
Organic-salts
116.48238
559
None
514.85 12.0436
1225
C9H14O6 GLYCERYL-TRIACETATE
102-76-1
Acetates
264.2826
9
1098
Amber8 532.15 10.6447
1227
C12H14O4
DIETHYL-PHTHALATE
84-66-2 Aromatic-esters 277.5804
7
1086
None
567.15 10.8002
1228
C16H22O4
DIBUTYL-O-PHTHALATE
84-74-2 Aromatic-esters 361.2714
2
1593
Amber8 613.15 10.6734
1229
C10H10O4-D1
O-DIMETHYL-PHTHALATE
131-11-3
Aromatic-esters
231.58074
925
None
556.85 11.8481
1230
C8H14O4 DIETHYL-SUCCINATE
123-25-1
Other-saturated-aliphati
c-esters
219.34931
1013
None
490.15 11.8160
1231
C18H34O4-D2
DIHEXYL-ADIPATE 110-33-8
Other-saturated-aliphati
c-esters
437.40115
2078
None
621.15 11.4107
1232
C6H10O4 ETHYLIDENE-DIACETATE
542-10-9
Acetates
179.9523
1
745
None
442.15 11.0116
1233
C10H12O4
DIALLYL-MALEATE 999-21-3
Unsaturated-aliphatic-es
ters
247.17971
1050
Amber8 520.00 11.2606
1234
C12H20O4
DIBUTYL-MALEATE 105-76-0
Unsaturated-aliphatic-es
ters
299.7381
1390
Amber8 553.15 12.0134
1235
C7H12O2-D2
ISOBUTYL-ACRYLATE
106-63-8
Unsaturated-alip
hatic-esters
179.38733
791
None
410.00 11.1443
1236
C13H26O2
METHYL-DODECANOATE
111-82-0
Other-saturatedaliphatic-esters
315.72146
1515
None
540.00 11.7060
1237
C8H12O4-E2
DIETHYL-MALEATE 141-05-9
Unsaturated-aliphatic-es
ters
222.26932
911
None
498.15 10.4425
1238
C6H8O4 DIMETHYL-MALEATE
624-48-6
Unsaturated-aliphatic-es
ters
176.42712
705
None
478.15 11.6470
1239
C10H16O4
DIPROPYL-MALEATE
2432-63-5
Unsaturated-alip
hatic-esters
265.11375
1041
None
521.00 10.3778
1240
C7H12O2-D5
SEC-BUTYL-ACRYLATE
05/08/2998
Unsaturated-alip
hatic-esters
177.96053
782
None
404.15 11.0396
1241
C7H12O2-D6
VINYL-PIVALATE 3377-92-2
Unsaturated-aliphatic-es
ters
179.37900
718
None
383.35 11.4758
1242
C3H6O3-D3
DIMETHYL-CARBONATE
616-38-6
Organic-salts
108.41182
492
None
363.40 10.9273
1243
C10H12O2
N-PROPYL-BENZOATE
2315-68-6
Aromatic-esters
212.44524
962
None
504.15 11.6257
1244
C8H18O-D2
DIISOBUTYL-ETHER
628-55-7
Aliphatic-ethers
203.72133
944
None
395.76 10.9935
1245
C7H12-D1
1-HEPTYNE
628-71-7
Alkynes 158.14224
743
None
372.93 11.3516
1246
C5H12O-D5
ETHYL-ISOPROPYL-ETHER 625-54-7
Aliphatic-ethers
135.73917
668
None
326.15 11.1893
1247
C8H18O-D3
ETHYL-N-HEXYL-ETHER
5756-43-4
Aliphatic-ethers
200.80061
1021
None
417.15 11.2996
1248
C4H8O2-D4
1,3-DIOXANE
505-22-6
Epoxides
109.5046
6
542
None
378.15 11.9608
1249
C5H12O2-D4
ETHYLAL 462-95-3
Other-ethers/diethers 146.1354
9
747
None
360.65 10.3755
1250
C6H14O2-D5
1,2-DIETHOXYETHANE
629-14-1
Other-ethers/die
thers 167.98396
851
None
394.55 11.5310

1251
C4H6O-D4
2,3-DIHYDROFURAN
1191-99-7
Epoxides
93.99786
477
None
327.65 11.6415
1252
C11H16-D1
1-ETHYL-2-ISOPROPYLBENZENE
18970-44-0
Other-al
kylbenzenes
217.39652
955
None
466.15 11.2418
1253
C3H6CL2-D1
1,1-DICHLOROPROPANE
78-99-9 C3/higher-aliphatic-chlo
rides 126.34622
438
None
361.25 11.1278
1254
C3H6CL2-D2
1,3-DICHLOROPROPANE
142-28-9
C3/higher-alipha
tic-chlorides 127.07251
470
None
393.55 10.7654
1255
C3H4CL2 2,3-DICHLOROPROPENE
78-88-6 C3/higher-aliphatic-chlorides
119.35613
398
None
366.50 11.9065
1256
C21H36 N-PENTADECYLBENZENE
2131-18-2
n-Alkylbenzenes 441.4806
1
2040
Amber8 639.15 11.6751
1257
C22H38 N-HEXADECYLBENZENE
1459-09-2
n-Alkylbenzenes 460.0236
7
2198
None
651.15 11.5905
1258
C23H40 N-HEPTADECYLBENZENE
14752-75-1
n-Alkylbenzenes 482.3195
5
2315
None
662.15 11.7085
1259
C24H42 N-OCTADECYLBENZENE
02/07/4445
n-Alkylbenzenes 507.7779
2
2389
Amber8 673.15 12.0378
1260
C6H3CL3-D2
1,2,3-TRICHLOROBENZENE 87-61-6 Aromatic-chlorides
175.45755
521
None
491.75 11.4955
1261
C6H3CL3-D1
1,3,5-TRICHLOROBENZENE 108-70-3
Aromatic-chlorid
es
177.86009
543
None
481.55 11.9051
1262
C3CL2F6 1,3-DICHLOROHEXAFLUOROPROPANE 662-01-1
C,H,multihalogen
-compounds
172.92188
434
None
309.25 12.0587
1263
C4CL2F6 1,2-DICHLOROHEXAFLUOROCYCLOBUTAN
356-18-3
C,H,mult
ihalogen-compounds
185.35199
488
None
332.15 11.7253
1264
C3H3F3 3,3,3-TRIFLUOROPROPENE 677-21-4
C,H,F-compounds 98.92779
365
None
248.15 10.3333
1265
C2H3F3-D1
1,1,2-TRIFLUOROETHANE 430-66-0
C,H,F-compounds
84.11553
385
None
278.15 11.1496
1266
C3H3F5 1,1,1,2,2-PENTAFLUOROPROPANE
1814-88-6
C,H,F-compounds
122.81678
433
None
255.50 11.1635
1267
C3HF7 1,1,1,2,3,3,3-HEPTAFLUOROPROPANE
431-89-0
C,H,F-co
mpounds 138.43294
454
None
256.79 11.4188
1268
C3H2F6 1,1,1,2,3,3-HEXAFLUOROPROPANE 431-63-0
C,H,F-compounds
130.57117
478
None
279.40 10.5193
1269
C7H5F3 BENZOTRIFLUORIDE
98-08-8 C,H,F-compounds 154.38824
612
None
375.20 10.9647
1270
CH2BR2 DIBROMOMETHANE 74-95-3 C,H,Br-compounds
95.72774
267
None
370.10 11.9172
1271
C4H9BR-D2
2-BROMOBUTANE 78-76-2 C,H,Br-compounds
131.5923
8
525
None
364.37 11.0057
1272
CH2BRCL BROMOCHLOROMETHANE
74-97-5 C,H,multihalogen-compounds
89.26101
261
None
341.20 11.6028
1273
C2HBRCLF3
HALOTHANE
151-67-7
C,H,multihalogen-compoun
ds
135.50169
368
None
323.35 11.1024
1274
CBRCL3 BROMOTRICHLOROMETHANE 75-62-7 C,H,multihalogen-compounds
134.61260
266
None
378.05 11.6288
1275
C2H4F2-D1
1,2-DIFLUOROETHANE
624-72-6
C,H,F-compounds
75.82250
385
None
283.65 11.9233
1276
C2HCL2F3-D3
2,2-DICHLORO-1,1,2-TRIFLUOROETHA
812-04-4
C,H,multihalogen-compounds
129.33628
359
None
303.35 11.3336
1277
C2CL5F PENTACHLOROFLUOROETHANE 354-56-3
C,H,multihalogen-compoun
ds
178.38027
350
None
411.05 12.2230
1278
C2HCL2F3-D2
1,2-DICHLORO-1,1,2-TRIFLUOROETHA
354-23-4
C,H,multihalogen-compounds
128.79600
362
None
301.15 11.3128
1279
C2HCLF4 2-CHLORO-1,1,1,2-TETRAFLUOROETHA
2837-89-0
C,H,mult
ihalogen-compounds
114.97917
369
None
261.05 11.1337
1280
C2H3CL2F
1,1-DICHLORO-1-FLUOROETHANE
1717-00-6
C,H,mult
ihalogen-compounds
113.40613
327
None
305.15 11.1104

1281
C2H2F4 1,1,1,2-TETRAFLUOROETHANE
811-97-2
C,H,F-compounds
91.51388
406
None
247.08 11.0172
1282
C3F6O HEXAFLUOROACETONE
684-16-2
Polyfunctional-C,H,O,hal
ide
135.36740
482
None
245.88 11.8807
1283
C3F8
OCTAFLUOROPROPANE
76-19-7 C,H,F-compounds 146.70189
460
None
236.40 12.2773
1284
C4F8-D1 OCTAFLUORO-2-BUTENE
360-89-4
C,H,F-compounds 160.9066
9
597
None
270.36 11.2508
1285
C4F8-D2 OCTAFLUOROCYCLOBUTANE 115-25-3
C,H,F-compounds 156.6851
1
528
None
267.17 11.6051
1286
C2CL3F3 1,2,2-TRICHLORO-1,1,2-TRIFLUOROE
76-13-1 C,H,multihalogen
-compounds
150.86992
354
None
320.75 11.9298
1287
C2CL4F2 1,1,2,2-TETRACHLORO-1,2-DIFLUORO
76-12-0 C,H,multihalogen
-compounds
165.18283
348
None
366.00 11.9726
1288
C2CL4F2-D1
1,1,1,2-TETRACHLORODIFLUOROETHAN
76-11-9 C,H,mult
ihalogen-compounds
164.38588
351
None
364.65 12.0067
1289
C2H2CL3F
1,1,1-TRICHLOROFLUOROETHANE
2366-36-1
C,H,mult
ihalogen-compounds
135.17074
350
None
366.00 11.6028
1292
C6H13I N-HEXYL-IODIDE 638-45-9
C,H,I-compounds 187.11438
782
None
454.48 11.0612
1293
C4H9I N-BUTYL-IODIDE 542-69-8
C,H,I-compounds 143.02951
576
None
403.68 11.0830
1294
CBRCLF2 BROMOCHLORODIFLUOROMETHANE
353-59-3
C,H,multihalogen
-compounds
105.22097
258
None
269.14 11.2906
1295
CBRF3 TRIFLUOROBROMOMETHANE 75-63-8 C,H,multihalogen-compounds
91.15438
301
None
215.26 10.8878
1296
CBR2F2 DIBROMODIFLUOROMETHANE 75-61-6 C,H,multihalogen-compounds
112.57125
263
None
295.94 11.2213
1297
C2BRF3 BROMOTRIFLUOROETHYLENE 598-73-2
C,H,multihalogen-compoun
ds
106.58936
350
None
270.65 10.9617
1298
C2CLF3 CHLOROTRIFLUOROETHYLENE 79-38-9 C,H,multihalogen-compounds
100.17111
348
None
244.80 11.2735
1299
C2CLF5 CHLOROPENTAFLUOROETHANE 76-15-3 C,H,multihalogen-compounds
122.79120
358
None
234.04 11.8515
1300
C2F6
PERFLUOROETHANE 76-16-4 C,H,F-compounds 107.57574
439
None
194.95 11.1723
1301
C2H3BR VINYL-BROMIDE 593-60-2
C,H,Br-compounds
82.83740
292
None
288.95 11.4858
1302
C2H3CLF2
1-CHLORO-1,1-DIFLUOROETHANE
75-68-3 C,H,multihalogen
-compounds
98.97390
329
None
263.95 10.8416
1303
C2H3F VINYL-FLUORIDE 75-02-5 C,H,F-compounds 62.10866
286
None
200.95 10.3918
1304
C6H15N-D2
N-HEXYLAMINE
111-26-2
n-Aliphatic-primary-amin
es
162.96181
826
None
405.85 11.4320
1305
C7H17N 1-AMINOHEPTANE 111-68-2
n-Aliphatic-primary-amines
183.96671
926
None
430.05 11.5673
1306
C8H19N-D0
N-OCTYLAMINE
111-86-4
n-Aliphatic-primary-amin
es
206.33495
1030
None
452.75 11.6365
1307
C9H21N-D1
N-NONYLAMINE
112-20-9
n-Aliphatic-primary-amin
es
227.74392
1123
None
475.35 11.6790
1308
C10H23N N-DECYLAMINE
2016-57-1
n-Aliphatic-primary-amines
250.44528
1239
None
493.65 11.5449
1309
C12H27N-D0
DODECYLAMINE
124-22-1
n-Aliphatic-primary-amin
es
293.19137
1448
None
532.35 11.5661
1310
C6H13N-D3
N-ETHYL-2-METHYLALLYLAMINE
18328-90-0
Other-am
ines/imines
155.76574
737
None
377.90 11.2250
1311
C10H28N6
PENTAETHYLENE-HEXAMINE 4067-16-7
Other-amines/imi
nes
329.21231
1544
None
659.00 11.5608
1312
C9H15N TRIALLYLAMINE 102-70-5
Other-amines/imines
211.9705
7
861
None
423.65 10.3742

1314
C4H13N3 DIETHYLENE-TRIAMINE
111-40-0
Other-amines/imines
150.85828
741
None
480.25 11.3826
1315
C8H23N5 TETRAETHYLENEPENTAMINE 112-57-2
Other-amines/imines
270.62725
1287
None
606.15 11.7076
1316
C9H21N-D2
TRIPROPYLAMINE 102-69-2
Other-aliphatic-amines
229.12181
1034
None
429.65 10.8305
1317
C4H5N-1 ALLYL-CYANIDE 109-75-1
Nitriles
102.16552
457
None
391.67 11.3746
1318
C6H12N2-E1
AMINOCAPRONITRILE
2432-74-8
Polyfunctional-n
itriles 167.27237
781
None
503.00 10.9378
1319
C5H9NO-D1
N-BUTYL-ISOCYANATE
111-36-4
Isocyanates/diis
ocyanates
140.21973
669
None
388.15 12.1737
1320
C7H11NO CYCLOHEXYL-ISOCYANATE 3173-53-3
Isocyanates/diisocyanate
s
165.63762
710
None
442.15 12.4797
1321
C8H11N-D0
O-ETHYLANILINE 578-54-1
Aromatic-amines 166.4176
8
772
None
482.65 11.4824
1322
C6H8N2-D3
O-PHENYLENEDIAMINE
95-54-5 Aromatic-amines 141.1087
7
624
Amber8 530.15 12.7296
1323
C3H7N-D1
PROPYLENEIMINE 75-55-8 Other-amines/imines
88.13518
446
None
334.00 11.2929
1324
C6H8N2-D2
M-PHENYLENEDIAMINE
108-45-2
Aromatic-amines
140.73040
641
None
560.00 11.7896
1325
C10H24N2
N,N-DI-TERT-BUTYLETHYLENEDIAMINE
4062-60-6
Other-amines/imines
266.06145
1080
None
462.15 10.6873
1326
C5H11N-D1
CYCLOPENTYLAMINE
1003-03-8
Other-amines/imi
nes
125.81521
623
None
381.62 11.7036
1327
C12H23N DICYCLOHEXYLAMINE
101-83-7
Other-amines/imines
257.88522
1128
None
529.00 11.5584
1328
C7H15N N-METHYLCYCLOHEXYLAMINE 100-60-7
Other-amines/imines
166.19472
751
None
422.00 11.8597
1329
C4H12N2O
N-AMINOETHYL-ETHANOLAMINE
111-41-1
Polyfunc
tional-amides/amines
146.00097
705
Amber8 517.00 11.5162
1330
C6H6N2-E1
CIS-DICYANO-1-BUTENE
2141-58-4
Nitriles
150.20173
622
None
577.00 11.9008
1331
C6H6N2-E2
TRANS-DICYANO-1-BUTENE 2141-59-5
Nitriles
150.19223
616
None
555.00 11.2839
1332
C6H6N2-E3
1,4-DICYANO-2-BUTENE
1119-85-3
Nitriles
150.15950
633
None
547.00 11.2858
1333
C15H10N2O2
DIPHENYLMETHANE-4,4-DIISOCYANATE
101-68-8
Isocyanates/diisocyanates
304.18337
1160
None
609.00 12.2155
1335
C12H10N2O2-A
O-NITRODIPHENYLAMINE
119-75-5
Nitroamines
247.42498
1059
Amber8 616.00 10.6866
1336
C6H11N-D1
DIALLYLAMINE
124-02-7
Other-amines/imines
151.88789
693
None
384.15 11.2232
1337
C6H4N2O4-E1
M-DINITROBENZENE
99-65-0 C,H,NO2-compounds
172.34291
691
Amber8 575.50 12.2640
1338
C6H4N2O4-E2
O-DINITROBENZENE
528-29-0
C,H,NO2-compound
s
174.45819
663
None
592.00 11.6946
1339
C6H4N2O4-E3
P-DINITROBENZENE
100-25-4
C,H,NO2-compound
s
172.37432
686
None
571.50 11.9956
1340
C7H6N2O4-E1
2,4-DINITROTOLUENE
121-14-2
C,H,NO2-compound
s
193.55211
780
None
590.00 12.2638
1341
C7H6N2O4-E3
2,6-DINITROTOLUENE
606-20-2
C,H,NO2-compound
s
193.03308
755
None
558.00 11.8859
1342
C7H6N2O4-E4
3,4-DINITROTOLUENE
610-39-9
C,H,NO2-compound
s
195.99261
767
None
610.00 11.7999
1343
C6H3N3O6
1,3,5-TRINITROBENZENE 99-35-4 C,H,NO2-compounds
203.18984
798
Amber8 629.60 12.9717
1344
C7H5N3O6
2,4,6-TRINITROTOLUENE 118-96-7
C,H,NO2-compound
s
224.30325
852
Amber8 625.00 12.7198

1345
C7H6N2O4-E2
2,5-DINITROTOLUENE
619-15-8
C,H,NO2-compound
s
193.6833
778
Amber8 590.00 12.7987
1346
C7H6N2O4-E5
3,5-DINITROTOLUENE
618-85-9
C,H,NO2-compound
s
193.82487
786
None
588.00 12.0243
1347
C6H8N2-D4
P-PHENYLENEDIAMINE
106-50-3
Aromatic-amines
141.79181
646
None
540.00 11.7317
1348
C7H5NO PHENYL-ISOCYANATE
103-71-9
Isocyanates/diisocyanate
s
147.31438
626
None
439.43 12.4320
1349
C4H10N2 PIPERAZINE
110-85-0
Other-amines/imines
117.4254
6
562
None
419.15 11.9121
1350
C4H4N2-D2
PYRIDAZINE
289-80-5
Other-amines/imines
100.98096
429
None
481.15 11.5446
1351
C4H4N2-D3
PYRIMIDINE
289-95-2
Other-amines/imines
100.20799
426
None
396.90 11.3800
1352
C3H4N2 PYRAZOLE
288-13-1
Other-amines/imines
86.27097
382
None
460.15 11.5318
1353
C4H2N2-D2
MALEONITRILE
928-53-0
Nitriles
106.7591
0
418
None
492.00 12.8434
1354
C4H2N2-D1
FUMARONITRILE 764-42-1
Nitriles
106.4597
4
412
None
459.15 12.4716
1356
C6H6N4 2,2,2-NITRILOTRIS-ACETONITRILE 7327-60-8
Nitriles
176.83215
652
Amber8 623.00 10.5651
1357
C5H8N4O12
PENTAERYTHRITOL-TETRANITRATE
78-11-5 Polyfunctional-C
,H,O,N 301.48743
1036
Amber8 543.00 10.0181
1358
C3H5N3O9
NITROGLYCERINE 55-63-0 Polyfunctional-C,H,O,N 216.4876
2
837
Amber8 523.00 11.7701
1359
C6H6N2O2-D2
O-NITROANILINE 88-74-4 Nitroamines
153.92907
670
None
558.00 10.6188
1360
C6H6N2O2-D3
P-NITROANILINE 100-01-6
Nitroamines
156.1925
659
Amber8 609.15 10.8974
1361
C6H6N2O2-D1
M-NITROANILINE 99-09-2 Nitroamines
156.63598
675
None
579.00 11.0061
1362
C12H12N2-D2
HYDRAZOBENZENE 122-66-7
Aromatic-amines 233.3230
7
1046
None
679.00 12.8803
1363
C8H7N INDOLE 120-72-9
Other-amines/imines
148.84337
665
None
526.15 11.7487
1364
C9H7N-D1
ISOQUINOLINE
119-65-3
Aromatic-amines 162.7324
0
696
None
516.37 11.8921
1365
C12H11N3-E1
P-AMINOAZOBENZENE
60-09-3 Aromatic-amines 250.2890
9
1052
Amber8 633.00 11.2999
1366
C12H11N-D1
P-AMINODIPHENYL 92-67-1 Aromatic-amines 217.80554
954
None
610.00 11.0637
1367
C12H6N2O2
1,5-NAPHTHALENE-DIISOCYANATE
3173-72-6
Isocyana
tes/diisocyanates
240.26654
952
None
603.00 12.7343
1368
C12H9N DIBENZOPYRROLE 86-74-8 Aromatic-amines 206.98256
889
None
627.87 12.4333
1369
C6H4N2 NICOTINONITRILE 100-54-9
Nitriles
131.53608
524
None
474.15 11.8136
1370
C10H15N-E2
2,6-DIETHYLANILINE
579-66-8
Aromatic-amines
207.53452
977
None
508.65 11.2739
1371
C2H3NO METHYL-ISOCYANATE
624-83-9
Isocyanates/diisocyanate
s
74.95196
342
None
312.00 12.7864
1373
C8H11N-D1
2,4,6-TRIMETHYLPYRIDINE 108-75-8
Aromatic-amines
169.52711
756
None
443.70 11.5232
1374
C7H9N-D2
2,6-DIMETHYLPYRIDINE
108-48-5
Aromatic-amines
147.98836
658
None
417.20 11.4360
1375
C6H7N-D2
3-METHYLPYRIDINE
108-99-6
Aromatic-amines
127.45409
559
None
417.29 11.5137
1376
C6H8N2 METHYLGLUTARONITRILE
4553-62-2
Nitriles
155.2921
2
652
Amber8 536.15 11.4067

1377
C6H7N-2 4-METHYLPYRIDINE
108-89-4
Aromatic-amines 128.0502
0
589
None
418.50 11.4133
1378
C2H4S THIACYCLOPROPANE
420-12-2
Sulfides/thiophenes
79.36236
335
None
328.08 11.2169
1379
C5H12S-D2
METHYL-N-BUTYL-SULFIDE 628-29-5
Sulfides/thiophe
nes
153.84393
701
None
396.58 11.4090
1380
C6H14S-D3
ETHYL-T-BUTYL-SULFIDE 14290-92-7
Sulfides/thiophe
nes
173.27959
706
None
393.56 11.4184
1381
C3H6S TRIMETHYLENE-SULFIDE
287-27-4
Sulfides/thiophenes
97.88020
463
None
368.12 11.8228
1382
C12H8S DIBENZOTHIOPHENE
132-65-0
Sulfides/thiophenes
217.43510
889
None
604.61 11.9153
1383
C12H26S-E1
TERT-DODECYL-MERCAPTAN 25103-58-6
Mercaptans
287.07408
995
None
515.65 12.5955
1385
C5H6S-E1
2-METHYLTHIOPHENE
554-14-3
Sulfides/thiophe
nes
124.40839
494
None
385.71 11.1148
1386
C5H6S-E2
3-METHYLTHIOPHENE
616-44-4
Sulfides/thiophe
nes
125.21403
508
None
388.55 11.1327
1387
C10H16O CAMPHOR 76-22-2 Ketones 209.10451
804
None
480.57
11.8612
1388
CH3NO FORMAMIDE
75-12-7 Polyfunctional-amides/amines
57.82548
282
None
493.00 12.2576
1389
C2H5NO-D2
N-METHYLFORMAMIDE
123-39-7
Polyfunctional-a
mides/amines
80.07674
393
None
472.66 12.5151
1390
C2H5NO-D1
ACETAMIDE
60-35-5 Polyfunctional-amides/amines
79.50856
389
None
494.30 12.2160
1391
C6H12O2-D3
DIACETONE-ALCOHOL
123-42-2
Other-polyfuncti
onal-C,H,O
161.67369
668
Amber8 441.05 11.1828
1392
C5H6O2 FURFURYL-ALCOHOL
98-00-0 Other-polyfunctional-C,H,O
120.51932
515
None
443.15 11.7450
1393
C4H9NO-D0
N,N-DIMETHYLACETAMIDE 127-19-5
Polyfunctional-a
mides/amines
122.70784
570
None
439.25 12.3501
1395
C2H2F4O BIS-DIFLUOROMETHYL-ETHER
1691-17-4
Polyfunctional-C
,H,O,halide
102.94396
415
Amber8 279.50 10.6170
1396
C7H8O2 P-METHOXYPHENOL 150-76-5
Other-polyfunctional-C,H,O
154.35357
678
None
517.85 11.8029
1397
C3H8O2 2-METHOXYETHANOL
109-86-4
Other-polyfunctional-C,H
,O
104.06905
525
None
397.50 11.6213
1398
C4H10O2-D4
2-ETHOXYETHANOL 110-80-5
Other-polyfunctional-C,H
,O
124.71127
632
None
408.15 11.2173
1399
C6H14O2-D2
2-BUTOXYETHANOL 111-76-2
Other-polyfunctional-C,H
,O
168.25652
842
None
444.47 11.1422
1400
C5H12O3 2-2-METHOXYETHOXY-ETHANOL
111-77-3
Other-polyfuncti
onal-C,H,O
159.13921
775
None
466.75 11.7536
1401
C6H14O3-D3
2-2-ETHOXYETHOXY-ETHANOL
111-90-0
Other-po
lyfunctional-C,H,O
179.82857
889
None
475.05 11.4570
1402
C4H11NO2-2
DIGLYCOLAMINE 929-06-6
Polyfunctional-amides/am
ines
141.00302
710
None
496.24 11.8247
1403
C4H7CLO2
ETHYLCHLOROACETATE
105-39-5
Polyfunctional-C
,H,O,halide
141.07974
590
None
417.35 11.0405
1404
C2H5NO-D3
ACETALDOXIME
107-29-9
Polyfunctional-C,H,O,N
80.89926
385
None
388.35 11.5929
1405
C3H3F5O 2-DIFLUOROMETHOXY-1,1,1-TRIFLURO
1885-48-9
Polyfunc
tional-C,H,O,halide
133.00537
503
Amber8 302.15 11.2146
1406
C7H16O4 2-2-2-METHOXYETHOXY-ETHOXY-ETHAN
112-35-6
Other-po
lyfunctional-C,H,O
214.03315
1021
None
522.15 12.0391
1407
C4H5NO2-D1
SUCCINIMIDE
123-56-8
Polyfunctional-C,H,O,N
112.38324
533
None
568.60 12.9662
1409
C2H4O2S THIOGLYCOLIC-ACID
68-11-1 Polyfunctional-C,H,O,S 102.9870
9
395
None
493.00 10.6420

1410
C6H10O3 2-HYDROXYETHYL-METHACRYLATE
868-77-9
Polyfunctional-e
sters 168.82073
744
None
499.15 11.8393
1411
C10H14O5
2-ACETOACETOXY-ETHYL-METHACRYLAT
21282-97-3
Polyfunctional-esters 266.13982
1104
Amber8 575.00 12.9098
1412
C4H8O3 METHYL-LACTATE 547-64-8
Polyfunctional-esters 130.6625
7
578
Amber8 417.95 10.6415
1413
C4H10O2-D9
2-METHOXY-PROPANOL-1
1589-47-5
Other-polyfuncti
onal-C,H,O
125.65116
574
None
402.65 11.6628
1416
C8H6O3-D1
2-FORMYL-BENZOIC-ACID 119-67-5
Polyfunctional-a
cids
171.42204
699
None
561.00 12.9789
1417
C4H8O2-D6
4-HYDROXYBUTYRALDEHYDE 25714-71-0
Other-polyfuncti
onal-C,H,O
119.42735
560
None
432.00 10.5579
1418
C6H4CLNO2-D1
M-CHLORONITROBENZENE
121-73-3
Polyfunctional-C
,H,N,halide,(O) 163.68060
609
None
508.85 11.8335
1419
C8H8O2-D4
2-HYDROXYACETOPHENONE 118-93-4
Other-polyfuncti
onal-C,H,O
164.60549
726
None
494.70 10.2451
1420
C8H8O2-D5
4-HYDROXYACETOPHENONE 99-93-4 Other-polyfunctional-C,H
,O
168.67179
719
None
601.65 12.3588
1421
C8H8O-D1
4-HYDROXYSTYRENE
2628-17-3
Aromatic-alcohol
s
159.11612
697
None
502.00 11.4387
1422
C9H8O4 ACETYLSALICYLIC-ACID
50-78-2 Polyfunctional-acids
206.0369
7
822
MS Forcite
564.00 11.6827
1423
C8H11NO P-PHENETIDINE 156-43-4
Polyfunctional-C,H,O,N 179.8344
2
833
None
527.00 11.9104
1424
C12H24O3
2,2,4-TM-1,3-PD-MONOISOBUTYNATE 77-68-9 Polyfunctional-e
sters 303.85116
1130
None
524.15 10.7938
1425
C3H6O2-D1
ACETOL 116-09-6
Other-polyfunctional-C,H,O
95.46678
460
None
418.65 11.9480
1426
C6H5CLO-E2
O-CHLOROPHENOL 95-57-8 Polyfunctional-C,H,O,halide
141.72228
554
Amber8 447.53 11.4826
1427
C6H5CLO-E1
M-CHLOROPHENOL 108-43-0
Polyfunctional-C,H,O,hal
ide
143.64238
568
None
487.00 11.2099
1428
C6H5CLO-E3
P-CHLOROPHENOL 106-48-9
Polyfunctional-C,H,O,hal
ide
143.91914
557
None
493.11 11.3879
1430
C2H5CLO 2-CHLOROETHANOL 107-07-3
Polyfunctional-C,H,O,halide
93.36226
389
None
401.75 11.1720
1431
C8H4CL2O2
ISOPHTHALOYL-CHLORIDE 99-63-8 Polyfunctional-C,H,O,hal
ide
207.07374
685
None
549.00 11.9797
1432
C5H9NO2 4-FORMYLMORPHOLINE
4394-85-8
Polyfunctional-C,H,O,N
141.54053
635
None
513.15 12.6603
1438
CLHO3S CHLOROSULFONIC-ACID
7790-94-5
Inorganic-acids 96.01273
318
None
427.00 12.9879
1439
NCL3
NITROGEN-TRICHLORIDE
10025-85-1
Inorganic-halides
103.11215
248
None
344.15 12.2173
1500
C9H18-D3
7-METHYL-1-OCTENE
13151-06-9
Methylalkenes
207.59790
970
None
408.15 11.0333
1501
C10H20-D5
2-METHYL-1-NONENE
2980-71-4
Methylalkenes
228.98273
1100
None
441.55 11.2464
1502
C10H20-D6
8-METHYL-1-NONENE
26741-24-2
Methylalkenes
229.81207
1076
None
443.65 11.5234
1503
C10H20-D1
CIS-2-DECENE
20348-51-0
2,3,4-Alkenes 228.0086
3
1115
None
447.00 11.4644
1504
C10H20-D2
TRANS-2-DECENE 20063-97-2
2,3,4-Alkenes 228.0819
8
1121
None
446.00 11.5733
1505
C12H24-D1
CIS-2-DODECENE 7206-26-0
2,3,4-Alkenes 272.0229
2
1326
None
491.00 11.8679
1506
C12H24-D2
TRANS-2-DODECENE
7206-13-5
2,3,4-Alkenes
271.91759
1333
None
491.00 11.8906
1507
C3H4O4 MALONIC-ACID
141-82-2
Dicarboxylic-acids
112.7755
8
477
Amber8 580.00 12.8885

1508
C22H42O4-D1
DIOCTYLADIPATE 123-79-5
Other-saturated-aliphati
c-esters
524.62467
2493
None
678.00 12.2008
1509
C22H42O4
DI-2-ETHYLHEXYL-ADIPATE 103-23-1
Other-saturatedaliphatic-esters
526.29245
2302
None
690.15 11.5044
1510
C12H18 1,3,5-TRIETHYLBENZENE 102-25-0
Other-alkylbenzenes
234.83535
1066
None
489.05 11.1920
1512
C15H18 1-N-PENTYLNAPHTHALENE 86-89-5 Naphthalenes
274.79116
1266
None
579.15 11.7900
1514
C10H23N-D1
DIAMYLAMINE
2050-92-2
Other-aliphatic-amines
249.57899
1240
None
476.15 11.4044
1516
C11H25N UNDECYLAMINE
7307-55-3
n-Aliphatic-primary-amines
271.35239
1328
None
514.75 11.6753
1517
C6H5NO2-D1
NIACIN 59-67-6 Polyfunctional-C,H,O,N 142.18644
581
None
526.00 11.7146
1518
C9H11NO2
L-PHENYLALANINE 63-91-2 Polyfunctional-C,H,O,N 209.3940
9
854
Amber8 628.00 12.3414
1519
C7H5N5O8
TETRYL 479-45-8
C,H,NO2-compounds
276.3707
3
936
None
650.00 11.0657
1520
C16H35N-D1
DI-N-OCTYLAMINE 1120-48-5
Other-aliphatic-amines
380.65240
1853
None
580.81 11.6231
1521
C16H35N-D2
DI-2-ETHYLHEXYLAMINE
106-20-7
Other-aliphaticamines 380.09532
1659
Amber8 554.25 10.1843
1522
C6H16N2-D1
TETRAMETHYLETHYLENEDIAMINE
110-18-9
Other-am
ines/imines
179.05632
752
None
394.15 11.5628
1523
C13H9N ACRIDINE
260-94-6
Aromatic-amines 219.30212
926
None
619.15 12.1018
1524
C3H10N2-D1
1,3-PROPANEDIAMINE
109-76-2
Other-amines/imi
nes
112.98184
572
None
410.15 11.3649
1527
C12H12N2-D3
BENZIDINE
92-87-5 Aromatic-amines 234.47000
1026
None
674.85 11.0890
1529
C8H11N-D2
N-ETHYLANILINE 103-69-5
Aromatic-amines 167.4934
1
791
None
476.15 11.4334
1530
C2H4N4 DICYANDIAMIDE 461-58-5
Nitriles
104.69751
437
Amber8 581.00 11.3615
1532
C7H14O3-D1
PG-ETHYL-ETHER-ACETATE 54839-24-6
Polyfunctional-e
sters 196.54111
913
None
438.00 11.2742
1534
C2H2CL2O2
DICHLOROACETIC-ACID
79-43-6 Polyfunctional-C,H,O,hal
ide
120.48981
382
None
467.15 11.8289
1535
C4H10O2-D7
PG-MONOMETHYL-ETHER
107-98-2
Other-polyfuncti
onal-C,H,O
125.48316
608
Amber8 393.25 11.6234
1536
C7H16O3 DPG-MONOMETHYL-ETHER
34590-94-8
Other-polyfunctional-C,H
,O
203.51215
921
None
461.45 10.5686
1537
C7H16O2 PG-1-TERT-BUTYL-ETHER 57018-52-7
Other-polyfunctional-C,H
,O
192.58334
793
Amber8 417.15 10.6553
1538
C10H22O4
TRIPROPYLENE-GLYCOL-MONOMETHYL-E
25498-49-1
Other-polyfunctional-C,H,O
282.06049
1242
None
515.55 10.1657
1541
C6H6CLN-D3
P-CHLOROANILINE 106-47-8
Polyfunctional-C,H,N,hal
ide,(O) 148.11905
601
None
503.65 11.2114
1542
C10H22O4-D1
TRIETHYLENE-GLYCOL-BUTYL-ETHER 143-22-6
Other-po
lyfunctional-C,H,O
277.85661
1359
None
551.15 11.6075
1543
C8H18O4-D1
TRIETHYLENE-GLYCOL-ETHYL-ETHER 112-50-5
Other-po
lyfunctional-C,H,O
234.21931
1144
None
529.15 11.7265
1544
C3H6O2-D2
2,3-EPOXY-1-PROPANOL
556-52-5
Other-polyfuncti
onal-C,H,O
95.43260
460
None
433.65 11.5391
1545
C8H18O2-D1
2-HEXOXYETHANOL 112-25-4
Other-polyfunctional-C,H
,O
212.45048
1053
None
481.45 11.0918
1546
C10H22O3-D1
2-2-HEXOXYETHOXY-ETHANOL
112-59-4
Other-po
lyfunctional-C,H,O
266.77900
1312
None
532.25 11.3492
1549
C6H14O2-D7
PROPYLENE-GLYCOL-N-PROPYL-ETHER 1569-01-3
Other-po
lyfunctional-C,H,O
168.7837
813
Amber8 421.85 11.0984

1550
C10H20O4
DIGLYCOL-MONOBUTYL-ETHER-ACETATE
124-17-4
Polyfunctional-esters 271.16171
1296
None
518.45 11.6575
1552
C2H3NO-E1
HYDROXYACETONITRILE
107-16-4
Polyfunctional-n
itriles 75.22895
330
None
467.00 12.0690
1553
C2H4N2 AMINOACETONITRILE
540-61-4
Polyfunctional-nitriles
78.96638
356
Amber8 425.00 10.5139
1554
C8H7N-D1
PHENYLACETONITRILE
140-29-4
Polyfunctional-n
itriles 157.87611
683
None
506.65 11.9770
1555
C4H11NO-D2
N,N-DIETHYLHYDROXYLAMINE
3710-84-7
Polyfunc
tional-amides/amines
130.77837
630
None
403.70 12.1082
1556
C8H18SO4
DI-N-BUTYL-SULFATE
625-22-9
Organic-salts
258.45610
1220
None
525.00 11.6955
1560
C2H4N2O6
ETHYLENE-GLYCOL-DINITRATE
628-96-6
Organicsalts 148.18586
624
None
472.15 12.2435
1561
C4H10SO3
DIETHYLSULFITE 623-81-4
Organic-salts 162.9516
2
740
Amber8 431.15 11.3027
1565
C10H19O6PS2
MALATHION
121-75-5
Other-polyfunctional-org
anics 383.00747
1321
None
654.00 10.1485
1567
C4F8O PENTAFLUOROETHYL-TRIFLUOROVINYL 10493-43-3
Polyfunctional-C
,H,O,halide
175.92288
570
None
281.15 11.4925
1568
C3F6O-D1
PERFLUORO-METHYL-VINYL-ETHER
1187-93-5
Polyfunc
tional-C,H,O,halide
136.08048
507
None
247.15 11.1839
1571
CH3CLO2S
METHANESULFONYL-CHLORIDE
124-63-0
Organic/
inorganic-compounds
107.70550
358
None
434.65 12.4584
1603
C8H10O2 ETHYLBENZENE-HYDROPEROXIDE
3071-32-7
Peroxides
178.32023
740
None
536.00 11.8839
1604
C7H10N2-D1
2,6-DIAMINOTOLUENE
823-40-5
Aromatic-amines
161.10868
727
None
557.00 11.3300
1605
C9H10O3-D1
ACETOVANILLONE 498-02-2
Other-polyfunctional-C,H
,O
199.93745
855
Amber8 570.65 11.8209
1606
C8H8O3-D1
VANILLIN
121-33-5
Other-polyfunctional-C,H
,O
179.75683
752
Amber8 558.00 11.5164
1607
C4H6O5 DIGLYCOLIC-ACID 110-99-6
Polyfunctional-acids
145.3679
4
639
Amber8 610.00 12.5724
1608
C5H8O3-D1
LEVULINIC-ACID 123-76-2
Polyfunctional-acids
144.85028
645
Amber8 530.00 12.7850
1609
C4H6O5-D1
MALIC-ACID
6915-15-7
Polyfunctional-acids
143.4925
612
Amber8 602.00 11.7113
1610
C7H8O2-E1
GUAIACOL
90-05-1 Other-polyfunctional-C,H,O
153.90776
664
None
478.15 11.2795
1611
C5H12O2-D3
ETHYLENE-GLYCOL-MONOPROPYL-ETHER
2807-30-9
Other-polyfunctional-C,H,O
146.70093
734
None
424.50 11.0565
1612
C8H18O3 DIETHYLENE-GLYCOL-MONOBUTYL-ETHE
112-34-5
Other-po
lyfunctional-C,H,O
222.98480
1097
None
504.15 11.3537
1613
C6H6CLN-D1
M-CHLOROANILINE 108-42-9
Polyfunctional-C,H,N,hal
ide,(O) 148.48022
589
None
501.65 11.4885
1614
C7H3CLF3NO2
4-CHLORO-3-NITROBENZOTRIFLUORIDE
121-17-5
Polyfunctional-C,H,N,halide,(O) 206.66324
711
None
495.73 11.3792
1615
C7H3CL2NO
3,4-DICHLOROPHENYL-ISOCYANATE 102-36-3
Polyfunc
tional-C,H,N,halide,(O) 190.88496
627
Amber8 501.00 12.2985
1618
C7H4F3NO2
3-NITROBENZOTRIFLUORIDE 98-46-4 Polyfunctional-C,H,N,hal
ide,(O) 187.23938
726
Amber8 475.93 11.5764
1620
C2HCL3O-D1
TRICHLOROACETALDEHYDE 75-87-6 Polyfunctional-C,H,O,hal
ide
131.97255
327
Amber8 370.85 12.1481
1621
C2HCL3O2
TRICHLOROACETIC-ACID
76-03-9 Polyfunctional-C,H,O,hal
ide
140.98612
369
None
470.78 12.1866
1622
C2H3CLO-D0
CHLOROACETALDEHYDE
107-20-0
Polyfunctional-C
,H,O,halide
87.06482
332
Amber8 358.00 12.2271
1623
C2H2CL2O-D1
DICHLOROACETALDEHYDE
79-02-7 Polyfunctional-C,H,O,hal
ide
109.44996
346
None
362.00 10.8161

1624
C6H3CLN2O4
1-CHLORO-2,4-DINITROBENZENE
97-00-7 Polyfunctional-C
,H,N,halide,(O) 194.37682
693
Amber8 588.00 12.2891
1625
C9H11NO P-DIMETHYLAMINOBENZALDEHYDE
100-10-7
Polyfunctional-a
mides/amines
195.01619
852
None
588.00 11.8956
1626
C3H5CLO2-D1
ETHYL-CHLOROFORMATE
541-41-3
Polyfunctional-C
,H,O,halide
119.67351
484
None
366.00 11.3240
1628
C3H6O3 METHOXYACETIC-ACID
625-45-6
Polyfunctional-acids
108.26393
506
Amber8 478.26 12.2664
1629
C2H3CLO2-D1
METHYL-CHLOROFORMATE
79-22-1 Polyfunctional-C,H,O,hal
ide
98.59805
371
None
344.00 11.7307
1630
C4CL4S TETRACHLOROTHIOPHENE
6012-97-1
Other-polyfunctional-org
anics 192.3821
468
MS Forcite
506.54 11.3584
1631
C6H5CL2N
3,4-DICHLOROANILINE
95-76-1 Polyfunctional-C,H,N,hal
ide,(O) 169.66103
606
None
545.00 11.4531
1632
C6H3CL2NO2
1,2-DICHLORO-4-NITROBENZENE
99-54-7 Polyfunctional-C
,H,N,halide,(O) 185.28502
620
None
529.00 11.8800
1634
C6H4CLNO2-D2
O-CHLORONITROBENZENE
88-73-3 Polyfunctional-C,H,N,hal
ide,(O) 161.87349
598
None
519.00 11.6453
1635
C6H4CLNO2-D3
P-CHLORONITROBENZENE
100-00-5
Polyfunctional-C
,H,N,halide,(O) 163.56191
601
None
515.15 11.6982
1636
C6H15O4P
TRIETHYL-PHOSPHATE
78-40-0 Organic-salts 224.3501
6
958
None
488.15 10.5029
1637
C3H9O4P TRIMETHYL-PHOSPHATE
512-56-1
Organic-salts 154.6175
8
641
None
470.35 12.9464
1638
H3NO
HYDROXYLAMINE 7803-49-8
Polyfunctional-amides/amines
43.34808
216
None
383.00 11.3979
1639
C6H11NO-D1
CYCLOHEXANONE-OXIME
100-64-1
Polyfunctional-C
,H,O,N 149.32738
672
None
481.15 11.5141
1647
C3H4O3-D1
PYRUVIC-ACID
127-17-3
Polyfunctional-acids
101.63589
440
None
438.15 10.7503
1654
C2H4CL2O
BIS-CHLOROMETHYL-ETHER 542-88-1
Polyfunctional-C
,H,O,halide
116.11093
386
Amber8 378.00 11.8969
1655
C6H8N2O BIS-CYANOETHYL-ETHER
1656-48-0
Polyfunctional-C,H,O,N
167.48845
725
None
579.00 12.3475
1656
C3H9NO-D2
3-AMINO-1-PROPANOL
156-87-6
Polyfunctional-a
mides/amines
107.69596
537
None
460.65 11.6795
1657
C3H9NO-D1
1-AMINO-2-PROPANOL
78-96-6 Polyfunctional-amides/am
ines
108.75941
523
None
432.61 11.5512
1658
C3H5CLO2
METHYL-CHLOROACETATE
96-34-4 Polyfunctional-C,H,O,hal
ide
119.36303
481
None
402.97 12.0295
1659
C4H8OS-D1
ETHYL-THIOLACETATE
625-60-5
Polyfunctional-C
,H,O,S 134.78844
569
None
388.00 11.4852
1660
C10H11NO2
ACETOACETANILIDE
102-01-2
Polyfunctional-C
,H,O,N 220.28118
953
None
648.00 10.7683
1661
C3H3NO OXAZOLE 288-42-6
Polyfunctional-C,H,O,N 83.04567
350
None
342.65 11.1975
1662
C8H9NO ACETANILIDE
103-84-4
Polyfunctional-C,H,O,N 171.8874
4
768
None
576.95 12.1625
1663
C9H7NO 8-HYDROXYQUINOLINE
148-24-3
Polyfunctional-C,H,O,N
171.76661
737
None
540.00 11.7293
1664
C3H5NO LACTONITRILE
78-97-7 Polyfunctional-nitriles 96.79950
419
None
457.00 11.6373
1665
C6H14N2O2
LYSINE 56-87-1 Polyfunctional-C,H,O,N 194.08824
844
None
615.00 11.9247
1666
C2H6O4S DIMETHYL-SULFATE
77-78-1 Organic-salts 129.31511
524
Amber8 462.15 12.8908
1667
C4H10O4S
DIETHYL-SULFATE 64-67-5 Organic-salts 169.90265
770
None
482.65 11.3243
1668
C5H9NO4 L-GLUTAMIC-ACID 56-86-0 Polyfunctional-C,H,O,N 172.0007
719
Amber8 591.00 11.1139

1670
C6H12O3 6-HYDROXYHEXANOIC-ACID 1191-25-9
Polyfunctional-acids
173.3691
830
Amber8 557.00 11.5623
1671
C6H8O7 CITRIC-ACID
77-92-9 Polyfunctional-acids
202.593 740
Amber8 659.00 11.0066
1672
C3H6O3-D1
LACTIC-ACID
50-21-5 Polyfunctional-acids
107.9473
5
470
Amber8 490.00 11.4140
1673
C4H6O6 TARTARIC-ACID 133-37-9
Polyfunctional-acids
154.9946
7
594
Amber8 660.00 12.9801
1674
C6H12O3-E1
HYDROXYCAPROIC-ACID
6064-63-7
Polyfunctional-a
cids
172.04832
811
None
518.00 11.9669
1675
C5H10O3-D2
ETHYL-LACTATE 97-64-3 Polyfunctional-esters 152.0958
4
707
None
427.65 10.8464
1676
C6H12O3-D1
2-ETHOXYETHYL-ACETATE 111-15-9
Polyfunctional-e
sters 172.72275
828
None
429.74 11.5538
1677
C8H16O4 2-2-ETHOXYETHOXY-ETHYL-ACETATE 112-15-2
Polyfunctional-e
sters 227.81141
1090
None
490.55 11.7772
1678
C5H8O3-D2
METHYL-ACETOACETATE
105-45-3
Polyfunctional-e
sters 146.19453
623
None
444.85 12.1772
1679
C6H10O3-D1
ETHYLACETOACETATE
141-97-9
Polyfunctional-e
sters 168.38580
741
None
453.95 10.6382
1680
C4H5NO2 METHYL-CYANOACETATE
105-34-0
Polyfunctional-C,H,O,N
123.90069
533
None
478.24 11.5727
1681
C5H7NO2 ETHYL-CYANOACETATE
105-56-6
Polyfunctional-C,H,O,N
144.92471
646
None
479.15 11.1820
1682
C4H7NO-E2
3-METHOXYPROPIONITRILE 110-67-8
Polyfunctional-n
itriles 119.25546
552
None
438.15 12.3899
1684
C3H3NO-D1
ISOXAZOLE
288-14-2
Polyfunctional-C,H,O,N
83.25995
359
None
367.90 10.8779
1686
C2H5CLO2S
ETHANESULFONYL-CHLORIDE 594-44-5
Organic/inorgani
c-compounds
129.02305
467
None
448.49 12.1814
1687
C5H11NO TERT-BUTYLFORMAMIDE
2425-74-3
Polyfunctional-amides/am
ines
146.58970
591
None
475.15 11.5864
1689
C3H7NO-D1
N-METHYLACETAMIDE
79-16-3 Polyfunctional-amides/am
ines
100.89541
499
None
478.15 12.5686
1690
C4H10O2S
THIODIGLYCOL
111-48-8
Polyfunctional-C,H,O,S
153.50193
655
None
555.15 11.3182
1692
C4H10OS2
DIMERCAPTOETHYL-ETHER 91352 Polyfunctional-C,H,O,S
173.35302
680
None
490.15 11.9784
1693
C2H6OS-D1
2-MERCAPTOETHANOL
60-24-2 Polyfunctional-C,H,O,S
99.85350
417
None
430.90 11.3011
1694
C4H10OS ETHYLTHIOETHANOL
110-77-0
Polyfunctional-C,H,O,S
141.87743
627
None
456.65 11.1144
1695
C2H6S2-D1
1,2-ETHANEDITHIOL
540-63-6
Mercaptans
118.39329
426
None
419.20 11.6219
1696
C6H15NO-D1
DIETHYLETHANOLAMINE
100-37-8
Polyfunctional-a
mides/amines
174.40372
755
None
436.15 10.6994
1697
C3H9NO METHYL-ETHANOLAMINE
109-83-1
Polyfunctional-amides/am
ines
108.58052
534
None
431.15 11.7357
1698
C4H11NO DIMETHYLETHANOLAMINE
108-01-0
Polyfunctional-amides/am
ines
130.30587
602
None
407.15 11.1248
1699
C6H15NO2
DIISOPROPANOLAMINE
110-97-4
Polyfunctional-a
mides/amines
184.53874
851
None
521.90 11.1482
1701
C6H14N2O
N-2-HYDROXYETHYL-PIPERAZINE
103-76-4
Polyfunc
tional-C,H,O,N 172.44429
780
None
519.15 11.7708
1702
C4H11NO-D1
3-METHOXYISOPROPYLAMINE 37143-54-7
Polyfunctional-a
mides/amines
130.86421
641
None
370.00 11.5912
1703
C8H16O3 EG-MONOBUTYL-ETHER-ACETATE
112-07-2
Polyfunctional-e
sters 216.77003
1046
None
465.15 11.3536
1704
C9H10O3 ETHYL-VANILLIN 121-32-4
Other-polyfunctional-C,H,O
201.57836
868
Amber8 567.00 11.4377

1705
C5H8O3 2-HYDROXYETHYL-ACRYLATE 818-61-1
Polyfunctional-esters
145.65042
639
None
484.00 11.5445
1706
C7H12O3 2-HYDROXYPROPYL-METHACRYLATE
923-26-2
Polyfunctional-e
sters 190.89339
823
None
485.00 10.7150
1707
C7H14O3 ETHYL-3-ETHOXYPROPIONATE
763-69-9
Polyfunctional-e
sters 193.83683
936
None
441.65 11.5188
1708
C12H14O6
BIS-2-HYDROXYETHYL-TEREPHTHALATE
959-26-2
Polyfunctional-esters 293.64605
1253
None
683.00 12.8068
1710
C4H6O4-1
DIMETHYL-OXALATE
553-90-2
Polyfunctional-e
sters 134.63282
586
None
436.60 12.0928
1718
C8H16-9 1,1,2-TRIMETHYLCYCLOPENTANE
4259-00-1
Alkylcyclopentan
es
174.95501
733
None
386.90 12.1353
1719
C8H16-10
1,1,3-TRIMETHYLCYCLOPENTANE
4516-69-2
Alkylcyc
lopentanes
177.00613
722
None
378.00 11.7666
1722
C9H20-2 2,2,3-TRIMETHYLHEXANE 16747-25-4
Other-Alkanes 209.4524
2
881
None
406.80 11.9129
1723
C9H20-3 2,2,4-TRIMETHYLHEXANE 16747-26-5
Other-Alkanes 210.7166
2
852
None
399.70 11.6652
1724
C10H15N N-BUTYLANILINE 1126-78-9
Aromatic-amines 211.81465
1000
None
513.90 11.4034
1725
C10H19N CAPRINITRILE
1975-78-6
Nitriles
239.11118
1139
None
516.00 11.5045
1726
C10H20-2
ISOBUTYLCYCLOHEXANE
1678-98-4
Alkylcyclohexane
s
216.55448
937
None
444.50 11.5650
1727
C10H20-4
TERT-BUTYLCYCLOHEXANE 3178-22-1
Alkylcyclohexane
s
213.60226
884
None
444.70 12.3182
1728
C10H20-3
SEC-BUTYLCYCLOHEXANE
7058-01-7
Alkylcyclohexane
s
213.90283
935
None
452.50 11.8390
1729
C11H22-1
N-HEXYLCYCLOPENTANE
4457-00-5
Alkylcyclopentan
es
242.02652
1163
None
476.30 11.6290
1730
C12H24-1
N-HEPTYLCYCLOPENTANE
5617-42-5
Alkylcyclopentan
es
263.74276
1255
None
497.30 11.6296
1731
C13H26-1
N-OCTYLCYCLOPENTANE
1795-20-6
Alkylcyclopentan
es
285.68896
1370
None
516.90 11.6400
1732
C14H28-1
N-NONYLCYCLOPENTANE
2882-98-6
Alkylcyclopentan
es
307.59292
1462
None
535.30 11.7240
1733
C15H30-1
N-DECYLCYCLOPENTANE
1795-21-7
Alkylcyclopentan
es
329.15058
1581
None
552.50 11.6815
1734
C17H34 N-DODECYLCYCLOPENTANE 5634-30-0
Alkylcyclopentanes
372.28100
1801
None
584.10 11.7664
1735
C18H36-2
N-TRIDECYLCYCLOPENTANE 6006-34-4
Alkylcyclopentan
es
394.77882
1916
None
598.60 11.6189
1736
C19H38 N-TETRADECYLCYCLOPENTANE
1795-22-8
Alkylcyclopentan
es
415.06982
1974
Amber8 599.00 11.6674
1738
C21H42 N-HEXADECYLCYCLOPENTANE 6812-39-1
Alkylcyclopentanes
459.93582
2223
None
637.00 11.9412