Summary

IMPPAT Phytochemical identifier: IMPHY015297

Phytochemical name: 2-Phenylethyl propionate

Synonymous chemical names:
2-phenylethyl propionate, 2-phenylethylpropionate

External chemical identifiers:
CID:31225, ChEMBL:CHEMBL1867360, ChEBI:173825, ZINC:ZINC000000393781, FDASRS:9VFI60EUHW, SureChEMBL:SCHEMBL114088, MolPort-003-909-395

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Chemical structure information

SMILES:
CCC(=O)OCCc1ccccc1

InChI:
InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey:
HVGZQCSMLUDISR-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCCcccccc6

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: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.06

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Chemical structure download