rac-1,2-Distearoyl-3-chloropropanediol - ≥98% , CAS No.72468-92-9

CAS: 72468-92-9 Cat. No.: R345107 Molecular Weight: 643.46 PubChem CID: 254746

GRADE & PURITY ≥98%

Synonyms

3-chloropropane-1,2-diyl dioctadecanoate | FT-0667716 | DTXSID40291955 | (3-chloro-2-octadecanoyloxypropyl) octadecanoate | Octadecanoic acid,1,1'-[1-(chloromethyl)-1,2-ethanediyl] ester | NSC79288 | NSC-79288 | AKOS030242888 | 3-Chloro-1,2-propanediol Di

Storage

Store at 2-8°C

Shipped In

Wet ice

Application

228,229

Specifications

Synonyms

3-chloropropane-1, 2-diyl dioctadecanoate | FT-0667716 | DTXSID40291955 | (3-chloro-2-octadecanoyloxypropyl) octadecanoate | Octadecanoic acid, 1, 1'-[1-(chloromethyl)-1, 2-ethanediyl] ester | NSC79288 | NSC-79288 | AKOS030242888 | 3-Chloro-1, 2-propanediol Di

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758146
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758146
• Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)OCC(CCl)OC(=O)CCCCCCCCCCCCCCCCC
• IUPAC Name: (3-chloro-2-octadecanoyloxypropyl) octadecanoate
• InChIKey: YLTQZUQMHKFAHD-UHFFFAOYSA-N
• INCHI: 1S/C39H75ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CCl)OC(=O)CCCCCCCCCCCCCCCCC
• PubChem CID: 254746
• Molecular Weight: 643.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters
        • Level5 Chloropropanol esters
          • Level6 3-MCPD diesters

• 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 diesters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 3-mcpd-diester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-mcpd diesters. These are compounds containing a 3-monochloropropane-1,2-diol skeleton that is esterified at the C1 and C3 terminal carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in chloroform, and ethyl acetate.
• Refractive Index: n20D1.47 (Predicted)
• Boil Point(°C): ~665.4° C at 760 mmHg (Predicted)
• Melt Point(°C): 53-55° C
• Molecular Weight: 643.500 g/mol
• XLogP3: 17.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 38
• Exact Mass: 642.535 Da
• Monoisotopic Mass: 642.535 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 597.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1