1,3-Dilaurin Glycerol - ≥96%(GC) , CAS No.539-93-5

CAS: 539-93-5 Cat. No.: D121818 Molecular Weight: 456.7 Beilstein Registry Number: 1729866 EC Number: 208-731-9

GRADE & PURITY ≥96%(GC)

Synonyms

D-4262 | PD069954 | alpha,alpha'-Dilaurin | ALPHA,ALPHA-DILAURIN | LAURIN, 1,3-DI- | T72594 | Glycerol alpha,alpha'-Dilaurate | (3-dodecanoyloxy-2-hydroxypropyl) dodecanoate | (3-dodecanoyloxy-2-hydroxy-propyl) dodecanoate | MFCD00048423 | 1,3-Dilaurin |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

D-4262 | PD069954 | alpha, alpha'-Dilaurin | ALPHA, ALPHA-DILAURIN | LAURIN, 1, 3-DI- | T72594 | Glycerol alpha, alpha'-Dilaurate | (3-dodecanoyloxy-2-hydroxypropyl) dodecanoate | (3-dodecanoyloxy-2-hydroxy-propyl) dodecanoate | MFCD00048423 | 1, 3-Dilaurin |

Specifications & Purity

≥96%(GC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504756492
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756492
• Canonical Smiles: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O
• IUPAC Name: (3-dodecanoyloxy-2-hydroxypropyl) dodecanoate
• InChIKey: KUVAEMGNHJQSMH-UHFFFAOYSA-N
• INCHI: 1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O
• WGK Germany: 1
• Molecular Weight: 456.7
• Beilstein: 1729866
• Reaxy-Rn: 1729866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1729866&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Diradylglycerols
        • Level5 Diacylglycerols
          • Level6 1,3-diacylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerolipids
• Subclass: Diradylglycerols
• Intermediate Tree Nodes: Diacylglycerols
• Direct Parent: 1,3-diacylglycerols
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
• 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: almost transparency (in hot Methanol)
• Melt Point(°C): 59°C
• Molecular Weight: 456.700 g/mol
• XLogP3: 9.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 26
• Exact Mass: 456.381 Da
• Monoisotopic Mass: 456.381 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 386.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Han-Qiao Hu, Yue Zhang, Ming Fan, Yong Cai, Guang-Wen Chu, Liang-Liang Zhang.  (2024)  Complete Kinetic Model for Esterification Reaction of Lauric Acid with Glycerol to Synthesize Glycerol Monolaurate.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2024.03.013]