Calcium stearate - Ca 6.6-7.4% , CAS No.1592-23-0

CAS: 1592-23-0 Cat. No.: C113301 分子式: C₃₆H₇₀CaO₄ 分子量: 607.02 Beilstein Registry Number: 3919698 EC番号: 216-472-8

グレード＆純度 Ca 6.6-7.4%

Synonyms

Calcium octadecanoate | Octadecanoic acid, calcium salt | Calcium distearate | Stearic Acid Calcium Salt

Storage

Room temperature

Shipped In

Normal

仕様

同義語

Calcium octadecanoate | Octadecanoic acid, calcium salt | Calcium distearate | Stearic Acid Calcium Salt

仕様と純度

Ca 6.6-7.4%

保管条件

Room temperature

入荷

Normal

名前と識別子

パブケム・シド

488182104

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182104

カノニカル・スマイル

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]

IUPAC Name

calcium;octadecanoate

InChIKey

CJZGTCYPCWQAJB-UHFFFAOYSA-L

INCHI

1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

異性体SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]

RTECS

WI3000000

分子量

607.02

Beilstein

3919698

Reaxy-Rn

3919698

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3919698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Straight chain fatty acids Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Long-chain fatty acid - Straight chain fatty acid - Carboxylic acid salt - Organic calcium salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• 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

• 溶解度: Insoluble in water, slightly soluble in hot ethanol.
• 感度: Hygroscopic.
• 融点（°C）: 175°C
• 分子量: 607.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 30
• Exact Mass: 606.49 Da
• Monoisotopic Mass: 606.49 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3