1,3-Diolein - ≥99% , CAS No.2465-32-9

CAS: 2465-32-9 Cat. No.: D353145 Summenformel: C₃₉H₇₂O₅ Molekulargewicht: 620.99 EG-Nummer: 219-569-3

GRADE & PURITY ≥99%

Synonyms

Dioleoylglycerol | 1,3-Di(cis-9-octadecenoyl)glycerol | [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate | Glyceryl 1,3-dioleate | sn-1,3-Dioleoylglycerol | (Z,Z)-1,3-Dioctadecenoyl glycerol | 2-Hydroxy-1,3-propanediyl dioleate | 1,3-Diol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

Dioleoylglycerol | 1,3-Di(cis-9-octadecenoyl)glycerol | [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate | Glyceryl 1,3-dioleate | sn-1,3-Dioleoylglycerol | (Z,Z)-1,3-Dioctadecenoyl glycerol | 2-Hydroxy-1,3-propanediyl dioleate | 1,3-Diol

Spezifikationen & Reinheit

≥99%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 528753742
• Kanonisches Lächeln: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O
• IUPAC Name: [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• InChIKey: DRAWQKGUORNASA-CLFAGFIQSA-N
• INCHI: 1S/C39H72O5/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/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
• Isomere SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
• Molekulargewicht: 620.99
• Reaxy-Rn: 1730340
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Glycerolipids
      • Subclass Diradylglycerols
        • Ebene5 Diacylglycerols
          • Ebene6 1,3-diacylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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: 1,3-diglyceride - dioleoylglycerol

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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 621.000 g/mol
• XLogP3: 14.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 36
• Exact Mass: 620.538 Da
• Monoisotopic Mass: 620.538 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 615.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Referenzen

1. Yingjie Lu, Yuqi Cao, Danqing Chen, Yaobin Zhou, Li Zhang, Yue Su, Yinlong Guo.  (2022)  An online derivatization strategy targeting carbon–carbon double bonds by laser-ablation carbon fiber ionization mass spectrometry imaging: Unraveling the spatial characteristic in mountain-cultivated ginseng and garden-cultivated ginseng with different ages.  FOOD CHEMISTRY,      [PMID:36608558] [10.1016/j.foodchem.2022.135365]

2. Bowen Yang, Tian Zhao, Shengyang Ji, Yan Liu, Minghao Xu, Baiyi Lu.  (2024)  Molecular dynamics simulations of the interfacial behaviors and photo-oxidation of phytosterol under different emulsion oil content.  FOOD CHEMISTRY,      [PMID:38663239] [10.1016/j.foodchem.2024.139292]