Summary

IMPPAT Phytochemical identifier: IMPHY005080

Phytochemical name: Propyl benzoate

Synonymous chemical names:
propyl benzoate, propyl benzoate*

External chemical identifiers:
CID:16846, ChEMBL:CHEMBL1355077, ChEBI:156072, ZINC:ZINC000001758084, FDASRS:VWK210B7WS, SureChEMBL:SCHEMBL130761, MolPort-001-783-863

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Chemical structure information

SMILES:
CCCOC(=O)c1ccccc1

InChI:
InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey:
UDEWPOVQBGFNGE-UHFFFAOYSA-N

DeepSMILES:
CCCOC=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: -0.48

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Chemical structure download