Compound Identification
SMILES
CCCC(=O)OC[C@@H](O)CCl
InChIKey
InChIKey=PKWBKUUALJRCAQ-LURJTMIESA-N
Formula
C7H13ClO3
Mass
180.63
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 Chlorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
3-mcpd monoester - Carboxylic acid ester - Chlorohydrin - Halohydrin - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Alkyl halide - Alkyl chloride - Organochloride - Organooxygen compound - 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