Compound Identification
SMILES
CC1(CC(CC1C=C)C=C)C(=O)OCC(O)CCl
InChIKey
InChIKey=WBWDPHLZTDRCHC-UHFFFAOYSA-N
Formula
C14H21ClO3
Mass
272.77
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
Monocyclic monoterpenoids Secondary alcohols Chlorohydrins Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
3-mcpd monoester - Monocyclic monoterpenoid - Monoterpenoid - Carboxylic acid ester - Chlorohydrin - Halohydrin - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl chloride - Alcohol - Carbonyl group - Organochloride - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Aliphatic homomonocyclic 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