Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004752

Phytochemical name: 3-Methylbutyl octanoate

Synonymous chemical names:
isopentyl octanoate, 3-Methylbutyl octanoate, 3-methylbutyl octanoate, isoamyl octanoate

External chemical identifiers:
CID:CID_16255, ChEBI:CHEBI:87536, ZINC:ZINC000002038974, FDASRS:2EX40079OL, SureChEMBL:SCHEMBL856632, MolPort-003-959-958

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCCC(C)C

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

InChIKey:
XKWSWANXMRXDES-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: 0.345

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Chemical structure download