Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015926

Phytochemical name: 2-Methylbutyl hexanoate

Synonymous chemical names:
2-methylbutyl hexanoate, Hexanoic acid, 2-methylbutyl ester

External chemical identifiers:
CID:CID_102855, ChEBI:CHEBI:156542, SureChEMBL:SCHEMBL2856042

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Chemical structure information

SMILES:
CCCCCC(=O)OCC(CC)C

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

InChIKey:
ZWMQVDONBUJJLL-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCCCC))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: 0.595

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Chemical structure download