Summary

IMPPAT Phytochemical identifier: IMPHY003512

Phytochemical name: Ethyl hexanoate

Synonymous chemical names:
eithyl hexanoate, ethyl hexanoate, ethyl hexanoate b, ethyl-caproate, ethylhexanoate

External chemical identifiers:
CID:31265, ChEBI:86055, ZINC:ZINC000001648304, FDASRS:FLO6YR1SHT, SureChEMBL:SCHEMBL37297, MolPort-003-926-588

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Chemical structure information

SMILES:
CCCCCC(=O)OCC

InChI:
InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

InChIKey:
SHZIWNPUGXLXDT-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCC

Functional groups:
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: 0.137

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Chemical structure download