Summary

IMPPAT Phytochemical identifier: IMPHY000648

Phytochemical name: Isobutyl butyrate

Synonymous chemical names:
2-methylpropyl-butyrate, isobutyl butyrate

External chemical identifiers:
CID:10885, ChEBI:87683, ZINC:ZINC000001599553, FDASRS:827NDQ0P0W, SureChEMBL:SCHEMBL126524, MolPort-003-912-980

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Chemical structure information

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

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

InChIKey:
RGFNRWTWDWVHDD-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCC)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: 0.144

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Chemical structure download