Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000796

Phytochemical name: Methyl octanoate

Synonymous chemical names:
Methyl octanoate, methyl octanoate, methyl octaonate, methyloctanoate, methyl caprylate, methyl-caprylate, methyl ester of caprylic acid

External chemical identifiers:
CID:CID_8091, ChEMBL:CHEMBL3183908, ChEBI:CHEBI:87432, ZINC:ZINC000001666990, FDASRS:7MO740X6QL, SureChEMBL:SCHEMBL27416, MolPort-003-927-941

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Chemical structure information

SMILES:
CCCCCCCC(=O)OC

InChI:
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

InChIKey:
JGHZJRVDZXSNKQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Athens_Univ-AU504108, MSBNK-Athens_Univ-AU504107, MSBNK-Athens_Univ-AU504103, MSBNK-Athens_Univ-AU504101, MSBNK-Athens_Univ-AU504102

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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: 0.438

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Chemical structure download