Summary

IMPPAT Phytochemical identifier: IMPHY015734

Phytochemical name: Hexyl hexanoate

Synonymous chemical names:
hexanoic acid, hexyl ester, hexyl hexanoate, hexyl-hexanoate, hexylhexanoate

External chemical identifiers:
CID:22873, ChEMBL:CHEMBL3187323, ChEBI:156492, ZINC:ZINC000001684740, FDASRS:GI6FE1QMW6, SureChEMBL:SCHEMBL309476, MolPort-001-787-833

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Chemical structure information

SMILES:
CCCCCCOC(=O)CCCCC

InChI:
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

InChIKey:
NCDCLPBOMHPFCV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCCCC

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: 0.279

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Chemical structure download