Castor oil - CP , CAS No.8001-79-4

CAS: 8001-79-4 Cat. No.: C110663 Fórmula: C₅₇H₁₀₄O₉ Peso molecular: 933.44 Número EC: 232-293-8

GRADE & PURITY CP

Synonyms

EINECS 232-293-8 | FEMA No. 2263 | Oleum Ricini | UNII-D5340Y2I9G | Olio di ricino | Olio di ricino [Italian] | 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate | Venelex | EPA Pesticide Chemical Code 031608 | Optase | Xena

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

EINECS 232-293-8 | FEMA No. 2263 | Oleum Ricini | UNII-D5340Y2I9G | Olio di ricino | Olio di ricino [Italian] | 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate | Venelex | EPA Pesticide Chemical Code 031608 | Optase | Xena

Especificaciones y pureza

CP

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

CP

Nombres e identificadores

Pubchem Sid

528775581

Sonrisas canónicas

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-

Isómeros 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

Peso molecular

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
    • Clase Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.4780
• Punto de inflamación (°F): 446°F
• Punto de inflamación (°C): 230℃
• Punto de ebullición (°C): 313°C
• Peso molecular: 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