Summary

IMPPAT Phytochemical identifier: IMPHY011033

Phytochemical name: Phenethyl isovalerate

Synonymous chemical names:
2-phenyiethyi isovalerate, 2-phenylethyl 3-methylbutanoate, 2-phenylethyl isovalerate, 2-phenylethyl,3-methylbutyrate(= 2-phenylethyl isovalerate), phenylethyl isovalerate

External chemical identifiers:
CID:8792, ZINC:ZINC000001584050, FDASRS:K86JE60K0L, SureChEMBL:SCHEMBL114173, MolPort-003-960-046

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Chemical structure information

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

InChI:
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey:
JIMGVOCOYZFDKB-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: 0.091

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Chemical structure download