Summary

IMPPAT Phytochemical identifier: IMPHY017732

Phytochemical name: Phenethyl butyrate

Synonymous chemical names:
2-phenylethyl butanoate, 2-phenylethyl butyrate, phenyl ethyl butyrate, phenyl ethylbutyrate, phenylethyl butanoate, phenylethyl butyrate, β-phenylethyl buterate, β-phenylethyl butyrate

External chemical identifiers:
CID:7658, ChEMBL:CHEMBL3187974, ChEBI:87413, ZINC:ZINC000001591828, FDASRS:02E08ZN98R, SureChEMBL:SCHEMBL585144, MolPort-003-960-042

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Chemical structure information

SMILES:
CCCC(=O)OCCc1ccccc1

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

InChIKey:
WFNDDSQUKATKNX-UHFFFAOYSA-N

DeepSMILES:
CCCC=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: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.003

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Chemical structure download