2017618 5146883|C7H13NOPubChem

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Compound Summary for CID 78826

5146883 Cite this Record

STRUCTURE VENDORS PATENTS BIOACTIVITIES

PubChem CID: 78826

5146883; 2ETHYL4,4DIMETHYL2OXAZOLINE; 2Ethyl4,4dimethyl4,5dihydrooxazole;
2Ethyl4,5dihydro4,4dimethyloxazole; Oxazole, 2ethyl4,5dihydro4,4dimethyl;
Chemical Names:
FGURMUFTHTVTALUHFFFAOYSAN More...

Molecular Formula: C7H13NO

Molecular Weight: 127.187 g/mol
InChI Key: FGURMUFTHTVTALUHFFFAOYSAN
Safety Summary: Laboratory Chemical Safety Summary LCSS

PUBCHEM COMPOUND 5146883 Create Date: 20050326

https://pubchem.ncbi.nlm.nih.gov/compound/78826 1/16
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Contents
1 2D Structure

2 3D Conformer

3 Names and Identifiers

4 Chemical and Physical Properties

5 Related Records

6 Chemical Vendors

7 Safety and Hazards

8 Patents

9 Biological Test Results

10 Classification

11 Information Sources

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1 2D Structure
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2 3D Conformer
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3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2ethyl4,4dimethyl5H1,3oxazole
from PubChem

3.1.2 InChI

InChI=1S/C7H13NO/c146872,3596/h45H2,13H3
from PubChem

3.1.3 InChI Key

FGURMUFTHTVTALUHFFFAOYSAN
from PubChem

3.1.4 Canonical SMILES

CCC1=NCCO1CC
from PubChem

3.2 Molecular Formula

C7H13NO
from PubChem

3.3 Other Identifiers

3.3.1 CAS

5146883
from ChemIDplus, EPA DSStox, European Chemicals Agency ECHA

3.3.2 EC Number

2259196
from European Chemicals Agency ECHA

3.4 Synonyms

https://pubchem.ncbi.nlm.nih.gov/compound/78826 5/16
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3.4.1 DepositorSupplied Synonyms

1. 5146883 11. ACMC20anwm 21. MFCD00014506

2. 2ETHYL4,4DIMETHYL2OXAZOLINE 12. AC1Q4UGQ 22. SBB058294
3. 2Ethyl4,4dimethyl4,5dihydrooxazole 13. AC1L2W1J 23. ZINC00156967
4. 2Ethyl4,5dihydro4,4dimethyloxazole 14. SCHEMBL6669972 24. AKOS006230380
5. oxazole, 2ethyl4,5dihydro4,4dimethyl 15. CTK4J4292 25. ACM5146883
6. FGURMUFTHTVTALUHFFFAOYSAN 16. FGURMUFTHTVTALUHFFFAOYSA 26. MCULE9242500897
7. 4,4dimethyl2ethyl2oxazoline 17. DTXSID30199436 27. NSC308784
8. 2ethyl4,4dimethyl1,3oxazoline 18. ZINC156967 28. 2ethyl4,4dimethyl5H1,3oxazo
9. EINECS 2259196 19. AR1K9338 29. AK307343
10. NSC308784 20. FCH917434 30. HE009468

from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/78826 6/16
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4 Chemical and Physical Properties

4.1 Computed Properties

Property Name Property Value

Molecular Weight 127.187 g/mol

Hydrogen Bond Donor Count 0

Hydrogen Bond Acceptor Count 2

Rotatable Bond Count 1

Complexity 138

AAADccBiIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAA
AAAAAAAAAAAAHgAAAAAADIihgAICAAIABAAgAAAgB
CACTVS Substructure Key Fingerprint
AAAAAAAAAAAAAAwAAACAAAAAAADAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA

Topological Polar Surface Area 21.6 A^2

Monoisotopic Mass 127.1 g/mol

Exact Mass 127.1 g/mol

XLogP3AA 0.9

Compound Is Canonicalized true

Formal Charge 0

Heavy Atom Count 9

Defined Atom Stereocenter Count 0

Undefined Atom Stereocenter Count 0

Defined Bond Stereocenter Count 0

Undefined Bond Stereocenter Count 0

Isotope Atom Count 0

CovalentlyBonded Unit Count 1

from PubChem

4.2 Spectral Properties

4.2.1 GCMS

NIST Number 342968

Library Main library

Total Peaks 56

m/z Top Peak 56

m/z 2nd Highest 112

m/z 3rd Highest 97

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5 Related Records

5.1 Related Compounds with Annotation

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from PubChem

5.2 Related Compounds

Same Connectivity 3 records

Same Parent, Connectivity 3 records

Similar Compounds 11 records

Similar Conformers 5693 records

from PubChem

5.3 Substances

5.3.1 Related Substances

Same 43 records

from PubChem

5.3.2 Substances by Category

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https://pubchem.ncbi.nlm.nih.gov/compound/78826 9/16
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from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/78826 10/16
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6 Chemical Vendors

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from PubChem

https://pubchem.ncbi.nlm.nih.gov/compound/78826 11/16
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7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Signal: Warning
GHS Hazard Statements
Aggregated GHS information from 1 notifications provided by 2 companies to the ECHA C&L Inventory.

H226 100%: Flammable liquid and vapor [Warning Flammable liquids Category 3]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage
value in parenthesis indicates the notified classification ratio from all companies. Only Hazard Codes with percentage
values above 10% are shown.

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
The corresponding statement to each Pcode can be found here.
from European Chemicals Agency ECHA

https://pubchem.ncbi.nlm.nih.gov/compound/78826 12/16
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8 Patents

8.1 DepositorSupplied Patent Identifiers

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9 Biological Test Results

9.1 BioAssay Results

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https://pubchem.ncbi.nlm.nih.gov/compound/78826 14/16
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10 Classification

10.1 Ontologies

10.1.1 WIPO IPC

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from WIPO

https://pubchem.ncbi.nlm.nih.gov/compound/78826 15/16
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11 Information Sources
1. ChemIDplus /source/ChemIDplus
2Ethyl4,5dihydro4,4dimethyloxazole
https://chem.nlm.nih.gov/chemidplus/sid/0005146883 https://chem.nlm.nih.gov/chemidplus/sid/0005146883

2. EPA DSStox /source/EPA DSStox

2Ethyl4,5dihydro4,4dimethyloxazole
https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID30199436
https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID30199436

3. European Chemicals Agency ECHA /source/European Chemicals Agency ECHA

2ethyl4,5dihydro4,4dimethyloxazole
https://echa.europa.eu/ https://echa.europa.eu/
2ethyl4,5dihydro4,4dimethyloxazole
https://echa.europa.eu/informationonchemicals/clinventorydatabase//discli/details/127569
https://echa.europa.eu/informationonchemicals/clinventorydatabase//discli/details/127569

4. NIST /source/NIST
2Ethyl4,4dimethyl2oxazoline
http://www.nist.gov/srd/nist1a.cfm http://www.nist.gov/srd/nist1a.cfm

5. PubChem
Data deposited in or computed by PubChem
https://pubchem.ncbi.nlm.nih.gov https://pubchem.ncbi.nlm.nih.gov

6. WIPO /source/WIPO
International Patent Classification
http://www.wipo.int/classifications/ipc/ http://www.wipo.int/classifications/ipc/

https://pubchem.ncbi.nlm.nih.gov/compound/78826 16/16