Summary

IMPPAT Phytochemical identifier: IMPHY009863

Phytochemical name: Methyl 2-methylbutyrate

Synonymous chemical names:
me-2-methylbutanoate, me-2-methylbutyrate, methyl 2-methyl butanoate, methyl 2-methylbutanoate, methyl 2-methylbutyrate, methyl-2-methylbutanoate, methyl-2-methylbutyrate

External chemical identifiers:
CID:13357, ChEMBL:CHEMBL2287316, ChEBI:88538, FDASRS:OLG4D4939V, SureChEMBL:SCHEMBL108113, MolPort-003-929-045

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Chemical structure information

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

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

InChIKey:
OCWLYWIFNDCWRZ-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OC)))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: 0.674

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Chemical structure download