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
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Lipids and lipid-like molecules
-
Class
Fatty Acyls
-
Subclass
Fatty acid esters
-
Level 5
Chloropropanol esters
- Level 6 3-MCPD monoesters
-
Level 5
Chloropropanol esters
-
Subclass
Fatty acid esters
-
Class
Fatty Acyls
-
Superclass
Lipids and lipid-like molecules
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
Secondary alcohols Ketones Chlorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
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