Summary

IMPPAT Phytochemical identifier: IMPHY015630

Phytochemical name: E-2-Hexenyl benzoate

Synonymous chemical names:
(e)-2-hexenyl benzoate

External chemical identifiers:
CID:5352456

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Chemical structure information

SMILES:
CCC/C=C/COC(=O)c1ccccc1

InChI:
InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h4-10H,2-3,11H2,1H3/b8-4+

InChIKey:
IRWNFSMZBFIURE-XBXARRHUSA-N

DeepSMILES:
CCC/C=C/COC=O)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 0.454

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Chemical structure download