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

CAS: 8001-79-4 Cat. No.: C110663 분자식: C₅₇H₁₀₄O₉ 분자량: 933.44 EC 번호: 232-293-8

등급 & 순도 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

사양

동의어

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

사양 및 순도

CP

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

CP

이름과 식별자

Pubchem Sid

528775581

정식 스마일

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-

이성체 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

분자량

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
    • 분류 Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Moisture sensitive.
• 굴절률: 1.4780
• 발화점(°F): 446°F
• 발화점(°C): 230℃
• 끓는점(°C): 313°C
• 분자량: 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