Summary

IMPPAT Phytochemical identifier: IMPHY017471

Phytochemical name: 2-Phenylpropyl propanoate

Synonymous chemical names:
propanoic acid 2-methyl,2-phenyl ethyl ester

External chemical identifiers:
CID:55250347

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Chemical structure information

SMILES:
CCC(=O)OCC(c1ccccc1)C

InChI:
InChI=1S/C12H16O2/c1-3-12(13)14-9-10(2)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

InChIKey:
LYKBHIHIBJGTTD-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCCcccccc6))))))C

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: 0.151

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Chemical structure download