Summary

IMPPAT Phytochemical identifier: IMPHY015632

Phytochemical name: (E)-2-Hexenyl isobutyrate

Synonymous chemical names:
(e)-2-hexenyl isobutyrate

External chemical identifiers:
CID:5352462, SureChEMBL:SCHEMBL7556433

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Chemical structure information

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

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

InChIKey:
DSFNTAVCWZDPEB-VOTSOKGWSA-N

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

Functional groups:
C/C=C/C, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.099

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Chemical structure download