Summary

IMPPAT Phytochemical identifier: IMPHY016271

Phytochemical name: 2-Methylbutyl octanoate

Synonymous chemical names:
2-methylbutyl octanoate2

External chemical identifiers:
CID:530406, SureChEMBL:SCHEMBL4624176

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Chemical structure information

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

InChI:
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3

InChIKey:
XZLBJDGPIWDVIJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=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: 0.587

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Chemical structure download