Summary

IMPPAT Phytochemical identifier: IMPHY010301

Phytochemical name: cis-3-Hexenyl butyrate

Synonymous chemical names:
(z)-3-hexenyl butyrate*, (z)-3-hexenyl-butanoate, cis-3-hexenyl butyrate, cis-hex-3-enyl butyrate

External chemical identifiers:
CID:5352438, ZINC:ZINC000014438707, FDASRS:O47B839622, SureChEMBL:SCHEMBL309026, MolPort-003-960-111

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Chemical structure information

SMILES:
CC/C=CCCOC(=O)CCC

InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-

InChIKey:
ZCHOPXVYTWUHDS-WAYWQWQTSA-N

DeepSMILES:
CC/C=CCCOC=O)CCC

Functional groups:
C/C=CC, 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: 1.24

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Chemical structure download