Summary

IMPPAT Phytochemical identifier: IMPHY007713

Phytochemical name: Butyl butyrate

Synonymous chemical names:
butyl butanoate, butyl butyrate

External chemical identifiers:
CID:7983, ChEBI:87429, ZINC:ZINC000001586750, FDASRS:1BHV00T1M4, SureChEMBL:SCHEMBL113994

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Chemical structure information

SMILES:
CCCCOC(=O)CCC

InChI:
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

InChIKey:
XUPYJHCZDLZNFP-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.175

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Chemical structure download