Dioctanoin - ≥98% , CAS No.36354-80-0

CAS: 36354-80-0 Cat. No.: D769974 EC Number: 252-992-1 PubChem CID: 1323

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
• IUPAC Name: (3-hydroxy-2-octanoyloxypropyl) octanoate
• InChIKey: ZQBULZYTDGUSSK-UHFFFAOYSA-N
• INCHI: 1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3
• Isomeric SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
• Alternate CAS: 1069-87-0,36354-80-0
• PubChem CID: 1323
• MeSH Entry Terms: 1,2-dicapryloylglycerol;1,2-dioctanoyl-rac-glycerol;1,2-dioctanoyl-sn-glycerol;1,2-dioctanoylglycerol;1,2-dioctanoylglycerol, (S)-isomer;diC8;dicaprylglyceride;sn-1,2-dioctanoylglycerol

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerolipids
      • Subclass Diradylglycerols
        • Level5 Diacylglycerols
          • Level6 1,2-diacylglycerols

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

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: 344.500 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 18
• Exact Mass: 344.256 Da
• Monoisotopic Mass: 344.256 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 317.000
• 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