Summary

IMPPAT Phytochemical identifier: IMPHY017307

Phytochemical name: Methyl 4-methylhexanoate

Synonymous chemical names:
methyl 4-methylhexanoate

External chemical identifiers:
CID:519893, SureChEMBL:SCHEMBL3685300

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Chemical structure information

SMILES:
CCC(CCC(=O)OC)C

InChI:
InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3

InChIKey:
OTOLBWRSIUFKOJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OC)))))C

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: 0.876

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Chemical structure download