Summary

IMPPAT Phytochemical identifier: IMPHY008991

Phytochemical name: Benzyl acetate

Synonymous chemical names:
benzyl acetate, benzyl-acetate, benzylacetate

External chemical identifiers:
CID:8785, ChEMBL:CHEMBL1233714, ChEBI:52051, ZINC:ZINC000000157134, FDASRS:0ECG3V79ZJ, SureChEMBL:SCHEMBL43745, MolPort-001-783-867

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Chemical structure information

SMILES:
CC(=O)OCc1ccccc1

InChI:
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey:
QUKGYYKBILRGFE-UHFFFAOYSA-N

DeepSMILES:
CC=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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.196

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Chemical structure download