Structure Information
Structure

Compound Identification

SMILES

CCC(C)(CC(C)C(=O)OCC(O)CCl)C(C)=O

InChIKey

InChIKey=FVIRSSQTQFUDBV-UHFFFAOYSA-N

Formula

C13H23ClO4

Mass

278.77

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Taxonomic Classification

Taxonomy Tree

Kingdom

Organic compounds

Superclass

Lipids and lipid-like molecules

Class

Fatty Acyls

Subclass

Fatty acid esters

Intermediate Tree Nodes

Chloropropanol esters

Direct Parent

3-MCPD monoesters

Alternative Parents

Molecular Framework

Aliphatic acyclic compounds

Substituents

3-mcpd monoester - Carboxylic acid ester - Chlorohydrin - Secondary alcohol - Halohydrin - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound

Description

This compound belongs to the class of organic compounds known as 3-mcpd monoesters. These are compounds containing a 3-monochloropropane-1,2-diol skeleton that is esterified either at the C1 or C3 terminal carbon atom only.

External Descriptors

Not available

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