Summary

IMPPAT Phytochemical identifier: IMPHY011697

Phytochemical name: Hex-3-enyl benzoate

Synonymous chemical names:
3-hexenyl benzoate

External chemical identifiers:
CID:5352601, ZINC:ZINC000002014250, SureChEMBL:SCHEMBL1771682

---

Chemical structure information

SMILES:
CC/C=C/CCOC(=O)c1ccccc1

InChI:
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+

InChIKey:
BCOXBEHFBZOJJZ-ONEGZZNKSA-N

DeepSMILES:
CC/C=C/CCOC=O)cccccc6

Functional groups:
C/C=C/C, cC(=O)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.587

---

Chemical structure download