Summary

IMPPAT Phytochemical identifier: IMPHY009777

Phytochemical name: Benzyl butyrate

Synonymous chemical names:
benzyl butyrate, benzyl butanoate, benzyl butyrate

External chemical identifiers:
CID:7650, ChEMBL:CHEMBL3183179, ChEBI:173824, ZINC:ZINC000000388080, FDASRS:84L0NDE31F, SureChEMBL:SCHEMBL19960, MolPort-001-793-807

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Chemical structure information

SMILES:
CCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3

InChIKey:
VONGZNXBKCOUHB-UHFFFAOYSA-N

DeepSMILES:
CCCC=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: -0.136

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Chemical structure download