Summary

IMPPAT Phytochemical identifier: IMPHY009846

Phytochemical name: Methyl isovalerate

Synonymous chemical names:
methyl 3-methylbutanoate, methyl isovalerate

External chemical identifiers:
CID:11160, ChEBI:89832, ZINC:ZINC000000391144, FDASRS:QPS4788198, SureChEMBL:SCHEMBL112862, MolPort-003-930-982

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Chemical structure information

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

InChI:
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

InChIKey:
OQAGVSWESNCJJT-UHFFFAOYSA-N

DeepSMILES:
COC=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: 0.454

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Chemical structure download