Summary

IMPPAT Phytochemical identifier: IMPHY011032

Phytochemical name: Phenethyl isobutyrate

Synonymous chemical names:
2-phenyl ethyl isobutyrate, 2-phenylethyl isobutyrate, phenethyl isobutyrate, phenylethyl isobutyrate

External chemical identifiers:
CID:7655, ChEMBL:CHEMBL3184929, ChEBI:87409, ZINC:ZINC000000396101, FDASRS:QRZ4RE7DCL, SureChEMBL:SCHEMBL114275

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Chemical structure information

SMILES:
O=C(C(C)C)OCCc1ccccc1

InChI:
InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey:
JDQVBGQWADMTAM-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C))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: 0.096

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Chemical structure download