Summary

IMPPAT Phytochemical identifier: IMPHY011014

Phytochemical name: 1-Phenylethyl acetate

Synonymous chemical names:
1-phenylethyl acetate

External chemical identifiers:
CID:62341, ChEMBL:CHEMBL3184429, FDASRS:FYS3E9NBA3, SureChEMBL:SCHEMBL114793, MolPort-003-960-025

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Chemical structure information

SMILES:
CC(c1ccccc1)OC(=O)C

InChI:
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3

InChIKey:
QUMXDOLUJCHOAY-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))))))OC=O)C

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-Likeness score: -0.047

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Chemical structure download