Summary

IMPPAT Phytochemical identifier: IMPHY006173

Phytochemical name: Methyl phenylacetate

Synonymous chemical names:
benzeneacetic acid methyl ester, methyl phenyl acetate, methyl phenylacetate, methylphenylacetate

External chemical identifiers:
CID:7559, ChEMBL:CHEMBL3189123, ChEBI:167404, ZINC:ZINC000000388061, FDASRS:D4PDC41X96, SureChEMBL:SCHEMBL4675

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Chemical structure information

SMILES:
COC(=O)Cc1ccccc1

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

InChIKey:
CRZQGDNQQAALAY-UHFFFAOYSA-N

DeepSMILES:
COC=O)Ccccccc6

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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.274

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Chemical structure download