Summary

IMPPAT Phytochemical identifier: IMPHY004428

Phytochemical name: cis-3-Hexenyl isobutyrate

Synonymous chemical names:
(2)-3-hexenylisobutyrate, cis-3-hexenyl isobutyrate, cis-3-hexenyl-isobutyrate, cis-hex-3-enyl isobutyrate

External chemical identifiers:
CID:5352539, ChEMBL:CHEMBL3183445, ZINC:ZINC000014438705, FDASRS:R84N0RD251, SureChEMBL:SCHEMBL112642, MolPort-006-128-533

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Chemical structure information

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

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

InChIKey:
OSMAJVWUIUORGC-WAYWQWQTSA-N

DeepSMILES:
CC/C=CCCOC=O)CC)C

Functional groups:
C/C=CC, 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: 1.341

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Chemical structure download