Rizinusöl - CP , CAS No.8001-79-4

CAS: 8001-79-4 Cat. No.: C110663 Summenformel: C₅₇H₁₀₄O₉ Molekulargewicht: 933.44 EG-Nummer: 232-293-8

GRADE & PURITY CP

Synonyms

EINECS 232-293-8 | FEMA-Nr. 2263 | Oleum Ricini | UNII-D5340Y2I9G | Rizinusöl | Rizinusöl [Englisch] | 2,3-Bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoat | Venelex | EPA Pesticide Chemical Code 031608 | Optase | Xena

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

EINECS 232-293-8 | FEMA-Nr. 2263 | Oleum Ricini | UNII-D5340Y2I9G | Rizinusöl | Rizinusöl [Englisch] | 2,3-Bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoat | Venelex | EPA Pesticide Chemical Code 031608 | Optase | Xena

Spezifikationen & Reinheit

CP

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Note

CP

Namen und Kennungen

Pubchem Sid

528775581

Kanonisches Lächeln

CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O

IUPAC Name

2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate

InChIKey

ZEMPKEQAKRGZGQ-AAKVHIHISA-N

INCHI

1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-

Isomere SMILES

CCCCCCC(O)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CC(O)CCCCCC)COC(=O)CCCCCCC/C=C\CC(O)CCCCCC

Molekulargewicht

933.44

Reaxy-Rn

1718707

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718707&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Glycerolipids
• Subclass: Triradylcglycerols
• Intermediate Tree Nodes: Not available
• Direct Parent: Triacylglycerols
• Alternative Parents: Tricarboxylic acids and derivatives Fatty alcohols Fatty acid esters Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty alcohol - Fatty acid ester - Fatty acyl - 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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive.
• Brechungsindex: 1.4780
• Flammpunkt (°F): 446°F
• Flammpunkt (°C): 230℃
• Siedepunkt (°C): 313°C
• Molekulargewicht: 933.400 g/mol
• XLogP3: 17.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 53
• Exact Mass: 932.768 Da
• Monoisotopic Mass: 932.768 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 66
• Formal Charge: 0
• Complexity: 1110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1