Summary

IMPPAT Phytochemical identifier: IMPHY008066

Phytochemical name: Ethyl octanoate

Synonymous chemical names:
ethyl octanoate, ethyl octanoate

External chemical identifiers:
CID:7799, ChEBI:87426, ZINC:ZINC000001648316, FDASRS:81C5MOP582, SureChEMBL:SCHEMBL454, MolPort-003-925-938

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCC

InChI:
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

InChIKey:
YYZUSRORWSJGET-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCC

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: 0.203

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Chemical structure download