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

Details

Stereochemistry ACHIRAL
Molecular Formula C13H16O2
Molecular Weight 204.2649
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 3-PHENYLPROPYL 2-BUTENOATE

SMILES

C\C=C\C(=O)OCCCC1=CC=CC=C1

InChI

InChIKey=OSJGHGHIAYUYSS-FARCUNLSSA-N
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+

HIDE SMILES / InChI

Molecular Formula C13H16O2
Molecular Weight 204.2649
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:33:03 GMT 2023
Edited
by admin
on Sat Dec 16 18:33:03 GMT 2023
Record UNII
K3872TTU5P
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-PHENYLPROPYL 2-BUTENOATE
Systematic Name English
2-BUTENOIC ACID, 3-PHENYLPROPYL ESTER
Systematic Name English
NSC-53801
Code English
3-PHENYLPROPYL (2E)-2-BUTENOATE
Systematic Name English
2-BUTENOIC ACID, 3-PHENYLPROPYL ESTER, (2E)-
Systematic Name English
Code System Code Type Description
CAS
68922-07-6
Created by admin on Sat Dec 16 18:33:03 GMT 2023 , Edited by admin on Sat Dec 16 18:33:03 GMT 2023
NON-SPECIFIC STEREOCHEMISTRY
FDA UNII
K3872TTU5P
Created by admin on Sat Dec 16 18:33:03 GMT 2023 , Edited by admin on Sat Dec 16 18:33:03 GMT 2023
PRIMARY
CAS
6624-56-2
Created by admin on Sat Dec 16 18:33:03 GMT 2023 , Edited by admin on Sat Dec 16 18:33:03 GMT 2023
PRIMARY
NSC
53801
Created by admin on Sat Dec 16 18:33:03 GMT 2023 , Edited by admin on Sat Dec 16 18:33:03 GMT 2023
PRIMARY
PUBCHEM
5356248
Created by admin on Sat Dec 16 18:33:03 GMT 2023 , Edited by admin on Sat Dec 16 18:33:03 GMT 2023
PRIMARY
EPA CompTox
DTXSID4071849
Created by admin on Sat Dec 16 18:33:03 GMT 2023 , Edited by admin on Sat Dec 16 18:33:03 GMT 2023
PRIMARY
ECHA (EC/EINECS)
272-979-4
Created by admin on Sat Dec 16 18:33:03 GMT 2023 , Edited by admin on Sat Dec 16 18:33:03 GMT 2023
PRIMARY