Summary

IMPPAT Phytochemical identifier: IMPHY006700

Phytochemical name: Methyl benzoate

Synonymous chemical names:
methyl benzoate, methyl benzoate*, methyl-benzoate, methylbenzoate

External chemical identifiers:
CID:7150, ChEMBL:CHEMBL16435, ChEBI:72775, ZINC:ZINC000000156868, FDASRS:6618K1VJ9T, SureChEMBL:SCHEMBL7200, MolPort-001-783-861

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Chemical structure information

SMILES:
COC(=O)c1ccccc1

InChI:
InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

InChIKey:
QPJVMBTYPHYUOC-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6

Functional groups:
cC(=O)OC

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.344

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Chemical structure download