1,3-Dilinoleoyl-rac-glycerol - ≥98% , CAS No.15818-46-9

CAS: 15818-46-9 Cat. No.: D334420 Molecular Weight: 616.95

GRADE & PURITY ≥98%

Synonyms

B07YB21KXB | DTXSID701317257 | J-009479 | 2-Hydroxypropane-1,3-diyl (9Z,9'Z,12Z,12'Z)-bis(octadeca-9,12-dienoate) | CHEBI:75850 | 1,3-Dilinolein | SCHEMBL2732836 | 1,3-Di-([cis,cis]-9,12-octadecadienoyl)-rac-glycerol, 1,3-Dilinolein | 1,3-Glyceryl Dilinol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

B07YB21KXB | DTXSID701317257 | J-009479 | 2-Hydroxypropane-1, 3-diyl (9Z, 9'Z, 12Z, 12'Z)-bis(octadeca-9, 12-dienoate) | CHEBI:75850 | 1, 3-Dilinolein | SCHEMBL2732836 | 1, 3-Di-([cis, cis]-9, 12-octadecadienoyl)-rac-glycerol, 1, 3-Dilinolein | 1, 3-Glyceryl Dilinol

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: CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)O
• IUPAC Name: [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• InChIKey: LYPGMYIQHDZFFD-MAZCIEHSSA-N
• INCHI: 1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• Isomeric SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• WGK Germany: 3
• Molecular Weight: 616.95
• Reaxy-Rn: 11423290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11423290&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Lineolic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Lineolic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Lineolic acids and derivatives
• Alternative Parents: 1,3-diacylglycerols Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Octadecanoid - 1,3-acyl-sn-glycerol - Diacylglycerol - Diradylglycerol - Fatty acid ester - Glycerolipid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
• External Descriptors: 1,3-diglyceride

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 dichloromethane, ethyl acetate, and methanol.
• Refractive Index: n20D1.49 ± 0.02
• Molecular Weight: 617.000 g/mol
• XLogP3: 13.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 34
• Exact Mass: 616.507 Da
• Monoisotopic Mass: 616.507 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 690.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1