2,3-Dihydroxypropyl hexacosanoate - ≥95% , CAS No.127098-14-0

CAS: 127098-14-0 Cat. No.: D997888 PubChem CID: 14542802

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
• IUPAC Name: 2,3-dihydroxypropyl hexacosanoate
• InChIKey: QAJHAMGOPUEFRR-UHFFFAOYSA-N
• INCHI: 1S/C29H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)33-27-28(31)26-30/h28,30-31H,2-27H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
• Alternate CAS: 127098-14-0
• PubChem CID: 14542802

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Monoradylglycerols
        • Level5 Monoacylglycerols
          • Level6 1-monoacylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Monoradylglycerols
• Intermediate Tree Nodes: Monoacylglycerols
• Direct Parent: 1-monoacylglycerols
• Alternative Parents: Fatty acid esters Secondary alcohols Carboxylic acid esters 1,2-diols Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
• 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

• Molecular Weight: 470.800 g/mol
• XLogP3: 11.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 28
• Exact Mass: 470.434 Da
• Monoisotopic Mass: 470.434 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 386.000
• 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