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

CAS: 8001-79-4 Cat. No.: C110663 分子式: C₅₇H₁₀₄O₉ 分子量: 933.44 EC番号: 232-293-8

グレード＆純度 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

仕様

同義語

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

仕様と純度

CP

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

CP

名前と識別子

パブケム・シド

528775581

カノニカル・スマイル

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-

異性体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

分子量

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
    • 分類 Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: Moisture sensitive.
• 屈折率: 1.4780
• 引火点（°F）: 446°F
• 引火点（°C）: 230℃
• 沸点（°C）: 313°C
• 分子量: 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