Monocaprylin(GMC) - ≥98%,Monoacylglycerol+diacylglycerol+triacylglycerol , CAS No.26402-26-6

CAS: 26402-26-6 Cat. No.: M1516128 Molecular Weight: 218.29 Beilstein Registry Number: 2(2)303 EC Number: 247-668-1

GRADE & PURITY ≥98%, Monoacylglycerol+diacylglycerol+triacylglycerol

Storage

Room temperature,Cool

Shipped In

Normal

Specifications

Specifications & Purity

≥98%, Monoacylglycerol+diacylglycerol+triacylglycerol

Storage

Room temperature, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCC(=O)OCC(CO)O
• IUPAC Name: 2,3-dihydroxypropyl octanoate
• InChIKey: GHBFNMLVSPCDGN-UHFFFAOYSA-N
• INCHI: 1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
• Isomeric SMILES: CCCCCCCC(=O)OCC(CO)O
• Molecular Weight: 218.29
• Beilstein: 2(2)303
• Reaxy-Rn: 1724525
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1724525&ln=

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: octanoate ester - 1-monoglyceride

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

• Melt Point(°C): 41 °C
• Molecular Weight: 218.290 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 218.152 Da
• Monoisotopic Mass: 218.152 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 159.000
• 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

References

1. Peihang He, Guoying Fu, Yingqi Zhang, Yan Wang, Guoqiang Yu, Guoqiang Wu.  (2024)  Esterification of caprylic acid with glycerol for medium chain glycerides production catalyzed by waste coconut shell derived sulfonated carbon catalysts.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.114849]