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

Details

Stereochemistry RACEMIC
Molecular Formula C14H22O
Molecular Weight 206.3239
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of .GAMMA.-IRONE, TRANS-(±)-

SMILES

C[C@@H]1CCC(=C)[C@@H](\C=C\C(C)=O)C1(C)C

InChI

InChIKey=MVPDTCQYNRKWJA-UULPFXLMSA-N
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3/b9-8+/t11-,13-/m1/s1

HIDE SMILES / InChI

Molecular Formula C14H22O
Molecular Weight 206.3239
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 17:09:59 GMT 2025
Edited
by admin
on Tue Apr 01 17:09:59 GMT 2025
Record UNII
J51L7OP374
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.GAMMA.-IRONE, TRANS-(±)-
Common Name English
TRANS-.GAMMA.-IRONE
Preferred Name English
3-BUTEN-2-ONE, 4-(2,2,3-TRIMETHYL-6-METHYLENECYCLOHEXYL)-, (1.ALPHA.(E),3.BETA.)-
Systematic Name English
3-BUTEN-2-ONE, 4-((1R,3R)-2,2,3-TRIMETHYL-6-METHYLENECYCLOHEXYL)-, (3E)-REL-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID701149084
Created by admin on Tue Apr 01 17:09:59 GMT 2025 , Edited by admin on Tue Apr 01 17:09:59 GMT 2025
PRIMARY
CAS
90242-86-7
Created by admin on Tue Apr 01 17:09:59 GMT 2025 , Edited by admin on Tue Apr 01 17:09:59 GMT 2025
PRIMARY
CAS
72244-00-9
Created by admin on Tue Apr 01 17:09:59 GMT 2025 , Edited by admin on Tue Apr 01 17:09:59 GMT 2025
ALTERNATIVE
CAS
73365-47-6
Created by admin on Tue Apr 01 17:09:59 GMT 2025 , Edited by admin on Tue Apr 01 17:09:59 GMT 2025
NON-SPECIFIC STEREOCHEMISTRY
FDA UNII
J51L7OP374
Created by admin on Tue Apr 01 17:09:59 GMT 2025 , Edited by admin on Tue Apr 01 17:09:59 GMT 2025
PRIMARY