Summary

IMPPAT Phytochemical identifier: IMPHY009961

Phytochemical name: Ethyl isovalerate

Synonymous chemical names:
ethyl 3-methyl butanoate, ethyl 3-methylbutanoate, ethyl 3-methylbutyrate, ethyl isopentanoate, ethyl isovalerate, ethyl isovalerate*, ethyl-iso-valerate, ethyl-isovalerate

External chemical identifiers:
CID:7945, ChEMBL:CHEMBL3183097, ChEBI:31571, ZINC:ZINC000000388077, FDASRS:9ZZ5597636, SureChEMBL:SCHEMBL27828, MolPort-001-791-909

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Chemical structure information

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

InChI:
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

InChIKey:
PPXUHEORWJQRHJ-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCC)C

Functional groups:
COC(C)=O

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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: 0.17

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Chemical structure download