Summary

IMPPAT Phytochemical identifier: IMPHY015769

Phytochemical name: Isopropyl 2-methylbutyrate

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

External chemical identifiers:
CID:522214, FDASRS:3429OS9G6T, SureChEMBL:SCHEMBL580557

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Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3

InChIKey:
DIRDKDDFAMNBNY-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCC)C))))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: 0.492

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Chemical structure download