Summary

IMPPAT Phytochemical identifier: IMPHY017268

Phytochemical name: Benzyl propionate

Synonymous chemical names:
benzyl propanate, benzyl propionate

External chemical identifiers:
CID:31219, ChEMBL:CHEMBL3185609, ZINC:ZINC000000394884, FDASRS:307DN1208L, SureChEMBL:SCHEMBL111605, MolPort-003-912-931

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Chemical structure information

SMILES:
CCC(=O)OCc1ccccc1

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

InChIKey:
VHOMAPWVLKRQAZ-UHFFFAOYSA-N

DeepSMILES:
CCC=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: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.209

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Chemical structure download