Summary

IMPPAT Phytochemical identifier: IMPHY008999

Phytochemical name: Phenethyl 2-methylbutyrate

Synonymous chemical names:
2-methyl butanoic acid, 2-phenylethyl ester, 2-phenylethyi 2-methyl- butyrate, 2-phenylethyl 2-methylbutyrate, 2-phenylethyl 2-rnethylbutyrate, phenethyl 2-methylbutyrate, phenethyl-2-methylbutyrate

External chemical identifiers:
CID:520148, ChEMBL:CHEMBL3183389, FDASRS:4D2I5SJ45Q, SureChEMBL:SCHEMBL872788, MolPort-003-960-148

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Chemical structure information

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

InChI:
InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3

InChIKey:
KVKKTLBBYFABAZ-UHFFFAOYSA-N

DeepSMILES:
CCCC=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: 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: 0.25

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Chemical structure download