Summary

IMPPAT Phytochemical identifier: IMPHY017322

Phytochemical name: Hexadecyl butyrate

Synonymous chemical names:
butyric acid hexadecyl ester

External chemical identifiers:
CID:522033, FDASRS:K61DJ5AI3N, SureChEMBL:SCHEMBL334051

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCOC(=O)CCC

InChI:
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2/h3-19H2,1-2H3

InChIKey:
NJVKAQGGBANCKG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCOC=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: 0.195

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Chemical structure download