U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C10H16O2
Molecular Weight 168.2328
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Methyl 1,4-dimethyl-3-cyclohexene-1-carboxylate

SMILES

COC(=O)C1(C)CCC(C)=CC1

InChI

InChIKey=PAXHLOIQWUFMQI-UHFFFAOYSA-N
InChI=1S/C10H16O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h4H,5-7H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C10H16O2
Molecular Weight 168.2328
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:49:12 GMT 2025
Edited
by admin
on Mon Mar 31 21:49:12 GMT 2025
Record UNII
NZ67D75HX2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Methyl 1,4-dimethyl-3-cyclohexene-1-carboxylate
Systematic Name English
1,4-Dimethyl-cyclohex-3-enecarboxylic acid methyl ester
Preferred Name English
3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
Systematic Name English
Code System Code Type Description
ECHA (EC/EINECS)
261-494-3
Created by admin on Mon Mar 31 21:49:12 GMT 2025 , Edited by admin on Mon Mar 31 21:49:12 GMT 2025
PRIMARY
EPA CompTox
DTXSID0052251
Created by admin on Mon Mar 31 21:49:12 GMT 2025 , Edited by admin on Mon Mar 31 21:49:12 GMT 2025
PRIMARY
CAS
58911-05-0
Created by admin on Mon Mar 31 21:49:12 GMT 2025 , Edited by admin on Mon Mar 31 21:49:12 GMT 2025
PRIMARY
PUBCHEM
100881
Created by admin on Mon Mar 31 21:49:12 GMT 2025 , Edited by admin on Mon Mar 31 21:49:12 GMT 2025
PRIMARY
FDA UNII
NZ67D75HX2
Created by admin on Mon Mar 31 21:49:12 GMT 2025 , Edited by admin on Mon Mar 31 21:49:12 GMT 2025
PRIMARY
Related Record Type Details
ENANTIOMER -> RACEMATE