Summary

IMPPAT Phytochemical identifier: IMPHY017340

Phytochemical name: Ethyl 3-acetoxyoctanoate

Synonymous chemical names:
ethyl 3-acetoxyoctanoate

External chemical identifiers:
CID:529296

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Chemical structure information

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

InChI:
InChI=1S/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3

InChIKey:
AYGKSMFCRAQKPK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)C)))CC=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: 1.354

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Chemical structure download