Summary

IMPPAT Phytochemical identifier: IMPHY006330

Phytochemical name: Octyl butyrate

Synonymous chemical names:
octyl butyrate

External chemical identifiers:
CID:61030, ChEBI:89726, ZINC:ZINC000001697409, FDASRS:5YEU4O369L, SureChEMBL:SCHEMBL332746, MolPort-003-960-034

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)CCC

InChI:
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3

InChIKey:
PWLNAUNEAKQYLH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)CCC

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: 0.307

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Chemical structure download