Summary

IMPPAT Phytochemical identifier: IMPHY015835

Phytochemical name: Methyl hexanoate

Synonymous chemical names:
methyl hexanoate

External chemical identifiers:
CID:7824, ChEBI:77322, ZINC:ZINC000001680660, FDASRS:246364VPJS, SureChEMBL:SCHEMBL124681, MolPort-003-927-919

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Chemical structure information

SMILES:
CCCCCC(=O)OC

InChI:
InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

InChIKey:
NUKZAGXMHTUAFE-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OC

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: 0.417

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Chemical structure download