Summary

IMPPAT Phytochemical identifier: IMPHY013804

Phytochemical name: Octyl isobutyrate

Synonymous chemical names:
n-octyl isobutyrate, octyl isobutyrate

External chemical identifiers:
CID:61024, ZINC:ZINC000001697402, FDASRS:T5819VWJ3T, SureChEMBL:SCHEMBL560715, MolPort-003-960-035

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)C(C)C

InChI:
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3

InChIKey:
PQCYCHFQWMNQRJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)CC)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 alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.405

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Chemical structure download