Summary

IMPPAT Phytochemical identifier: IMPHY015501

Phytochemical name: Benzyl hexanoate

Synonymous chemical names:
benyl hexanoate, benzyl hexanoate

External chemical identifiers:
CID:23367, ZINC:ZINC000001684890, FDASRS:U7PS33DRSK, SureChEMBL:SCHEMBL135437, MolPort-006-118-381

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Chemical structure information

SMILES:
CCCCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3

InChIKey:
HRSXWUSONDBHSP-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCcccccc6

Functional groups:
COC(C)=O

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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: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.047

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Chemical structure download