Summary

IMPPAT Phytochemical identifier: IMPHY014379

Phytochemical name: Butyric acid 1-hexenyl ester

Synonymous chemical names:
hexenyl butyrate

External chemical identifiers:
CID:21972060, SureChEMBL:SCHEMBL1027164

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Chemical structure information

SMILES:
CCCC/C=C/OC(=O)CCC

InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h7,9H,3-6,8H2,1-2H3/b9-7+

InChIKey:
OBVWCUHXDSWEJM-VQHVLOKHSA-N

DeepSMILES:
CCCC/C=C/OC=O)CCC

Functional groups:
C/C=C/OC(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: 1.948

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Chemical structure download