Summary

IMPPAT Phytochemical identifier: IMPHY007007

Phytochemical name: Ethyl isobutyrate

Synonymous chemical names:
ethyl 2-methylpropanoate, ethyl isobutyrate

External chemical identifiers:
CID:7342, ChEMBL:CHEMBL295870, ChEBI:87303, ZINC:ZINC000000391109, FDASRS:9A9661LN4H, SureChEMBL:SCHEMBL80284, MolPort-001-791-907

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Chemical structure information

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

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

InChIKey:
WDAXFOBOLVPGLV-UHFFFAOYSA-N

DeepSMILES:
CCOC=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: 0.132

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Chemical structure download