Summary

IMPPAT Phytochemical identifier: IMPHY007466

Phytochemical name: 2-Methylbutyl isobutyrate

Synonymous chemical names:
2-methyl butyl isobutyrate, 2-methylbutyl isobutyrate, 2-methylbutyl-2-methylpropionate

External chemical identifiers:
CID:97883, ChEBI:167088, FDASRS:UC67Z9233Z, SureChEMBL:SCHEMBL6060785, MolPort-006-114-371

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Chemical structure information

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

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

InChIKey:
DUAXUBMIVRZGCO-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CC)C)))))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: 0.7

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Chemical structure download