Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002141

Phytochemical name: Hexyl 2-methylbutanoate

Synonymous chemical names:
hexyl 2-methylbutyrate, hexyl 2-methylbutanoate, hexyl-2-methyl-n-butanoate, hexyl-2-methyl butanoate, 2-methylhexyl butyrate

External chemical identifiers:
CID:CID_24838, ChEMBL:CHEMBL3561573, ChEBI:CHEBI:156491, FDASRS:UI17LL5Q4P, SureChEMBL:SCHEMBL573736, MolPort-003-960-128

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Chemical structure information

SMILES:
CCCCCCOC(=O)C(CC)C

InChI:
InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3

InChIKey:
YUECNVSODFDKOQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCC))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: 0.635

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Chemical structure download