Summary

IMPPAT Phytochemical identifier: IMPHY016748

Phytochemical name: Methyl isobutyrate

Synonymous chemical names:
methyl isobutyrate

External chemical identifiers:
CID:11039, ChEBI:73689, ZINC:ZINC000000388287, FDASRS:EM286QL922, SureChEMBL:SCHEMBL66536, MolPort-002-461-935

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Chemical structure information

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

InChI:
InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3

InChIKey:
BHIWKHZACMWKOJ-UHFFFAOYSA-N

DeepSMILES:
COC=O)CC)C

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.417

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Chemical structure download