Summary

IMPPAT Phytochemical identifier: IMPHY011431

Phytochemical name: Butanoic acid, 3-hexenyl ester, (E)-

Synonymous chemical names:
(e)-3-hexenyl butyrate, 3-hexenyl-ester, hexenyl butyrate, trans-3-, trans-3-hexenylbutyrate

External chemical identifiers:
CID:5352331, ZINC:ZINC000001850598, FDASRS:OL7S17GR7U, SureChEMBL:SCHEMBL3944018

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Chemical structure information

SMILES:
CC/C=C/CCOC(=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-AATRIKPKSA-N

DeepSMILES:
CC/C=C/CCOC=O)CCC

Functional groups:
C/C=C/C, 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