Summary

IMPPAT Phytochemical identifier: IMPHY001209

Phytochemical name: Isobutyl 2-methylbutyrate

Synonymous chemical names:
2-methylbutanoic acid 2- methylpropyl ester, 2-methylpropyl-2-methyl-butyrate, isobutyl 2-methylbutyrate, isobutyl2-methyl butyrate, isobutyl2-methylbutyrate

External chemical identifiers:
CID:102820, FDASRS:88RJ33L6G3, SureChEMBL:SCHEMBL1171356

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Chemical structure information

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

InChI:
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3

InChIKey:
NWZQCEQAPBRMFX-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCC)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: 0.46

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Chemical structure download