Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002610

Phytochemical name: Methyl hexanoate

Synonymous chemical names:
methyl hexanoate

External chemical identifiers:
CID:CID_7824, ChEBI: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

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP003222

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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