Summary

IMPPAT Phytochemical identifier: IMPHY015527

Phytochemical name: Butyl isobutyrate

Synonymous chemical names:
butyl isobutanoate, butyl isobutyrate, butyl isobutyrate + ni

External chemical identifiers:
CID:7353, ZINC:ZINC000002041165, FDASRS:PW9UJ5C0F3, SureChEMBL:SCHEMBL407053, MolPort-003-917-274

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Chemical structure information

SMILES:
CCCCOC(=O)C(C)C

InChI:
InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3

InChIKey:
JSLCOZYBKYHZNL-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=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: 0.312

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Chemical structure download