MARIA DEL MAR BONILLA BENAVIDES

hexane
Chemical Formula: C6H14
Exact Mass: 86,11 benzene
Molecular Weight: 86,18 Chemical Formula: C6H6
m/z: 86.11 (100.0%), 87.11 (6.5%) Exact Mass: 78,05
Elemental Analysis: C, 83.62; H, 16.38 Molecular Weight: 78,11
m/z: 78.05 (100.0%), 79.05 (6.5%)
Elemental Analysis: C, 92.26; H, 7.74

Cl
2-chloropentane
Chemical Formula: C5H11Cl
Exact Mass: 106,05
Molecular Weight: 106,59
m/z: 106.05 (100.0%), 108.05 (32.0%), 107.06 (5.4%), 109.06 (1.7%)
Elemental Analysis: C, 56.34; H, 10.40; Cl, 33.26

NH2

(S)
H Br
Cl
(S)-2-chloropentane 2-(2-(2-bromocyclopentyl)ethyl)aniline
Chemical Formula: C13H18BrN
Exact Mass: 267,06
Molecular Weight: 268,20
m/z: 267.06 (100.0%), 269.06 (97.3%), 268.07 (14.1%), 270.06
(R)
(13.7%)
H Elemental Analysis: C, 58.22; H, 6.77; Br, 29.79; N, 5.22
Cl
(R)-2-chloropentane
ChemNMR 1H Estimation

0.89 1.40
1.23
4.03
1.31

HO
4.8

Estimation quality is indicated by color: good, medium, rough

5 4 3 2 1 0
PPM

Protocol of the H-1 NMR Prediction (Lib=SU Solvent=DMSO 300 MHz):

Node Shift Base + Inc. Comment (ppm rel. to TMS)

OH 4,8 4,20 alcohol

0,60 1 -C(C)C
CH 4,03 1,50 methine
2,10 1 alpha -O
0,10 1 alpha -C
-0,10 1 beta -C
0,43 general corrections
CH2 1,40 1,37 methylene
0,15 1 beta -O
-0,06 1 beta -C
-0,06 1 beta -C
CH2 1,31 1,37 methylene
0,00 1 alpha -C
-0,06 1 beta -C
CH3 1,23 0,86 methyl
0,25 1 beta -O
0,05 1 beta -CC
0,07 general corrections
CH3 0,89 0,86 methyl
0,05 1 beta -CC
-0,02 general corrections

1H NMR Coupling Constant Prediction

shift atom index coupling partner. constant and vector

4,8 6
4,03 4
3 7,0 H-C-CH-H
5 6,8 H-C-CH2-H
1,40 3
4 7,0 H-CH-C-H
2 7,1 H-CH-CH-H
1,31 2
3 7,1 H-CH-CH-H
1 8,0 H-CH-CH2-H
1,23 5
4 6,8 H-CH2-C-H
0,89 1
2 8,0 H-CH2-CH-H
tert-butylcyclohexane
 Rf = 0.74

Rf = 0.45

Rf = 0.15

Br

Br
Br

H 2C CH2 H2C CH2 + Br Br H2C CH2 Br