Summary

IMPPAT Phytochemical identifier: IMPHY012816

Phytochemical name: trans-2-Hexenyl butyrate

Synonymous chemical names:
(e)-2-hexenyl butyrate, trans-2-hexenyl butyrate

External chemical identifiers:
CID:5352461, ZINC:ZINC000002384561, FDASRS:Z60BMY964J, SureChEMBL:SCHEMBL873581

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Chemical structure information

SMILES:
CCC/C=C/COC(=O)CCC

InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

InChIKey:
PCGACKLJNBBQGM-VOTSOKGWSA-N

DeepSMILES:
CCC/C=C/COC=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: 1.077

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Chemical structure download