Summary

IMPPAT Phytochemical identifier: IMPHY016946

Phytochemical name: Methyl 2-ethylhexanoate

Synonymous chemical names:
hexanoic acid,2-ethyl-methyl ester

External chemical identifiers:
CID:102491, ChEMBL:CHEMBL1762665, FDASRS:3100891M19, SureChEMBL:SCHEMBL49923, MolPort-006-112-426

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Chemical structure information

SMILES:
CCCCC(C(=O)OC)CC

InChI:
InChI=1S/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3

InChIKey:
KICUISADAVMYCJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OC)))CC

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: 0.231

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Chemical structure download