Barium stearate - CP , CAS No.6865-35-6

CAS: 6865-35-6 Cat. No.: B112482 Molecular Weight: 704.28 EC Number: 229-966-3

GRADE & PURITY CP

Synonyms

SCHEMBL28067 | Barium stearate | Stavinor 40 | Octadecanoic acid, barium salt | SB (STABILIZER) | Barium distearate, pure | Bariumstearate | UNII-4H9N8A8G6T | BA-ST | EINECS 229-966-3 | AKOS015839866 | Q808225 | barium(2+);octadecanoate | 4H9N8A8G6T | AKO

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL28067 | Barium stearate | Stavinor 40 | Octadecanoic acid, barium salt | SB (STABILIZER) | Barium distearate, pure | Bariumstearate | UNII-4H9N8A8G6T | BA-ST | EINECS 229-966-3 | AKOS015839866 | Q808225 | barium(2+);octadecanoate | 4H9N8A8G6T | AKO

Specifications & Purity

CP

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

CP

Names and Identifiers

• Pubchem Sid: 488188579
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188579
• Canonical Smiles: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2]
• IUPAC Name: barium(2+);octadecanoate
• InChIKey: AGXUVMPSUKZYDT-UHFFFAOYSA-L
• INCHI: 1S/2C18H36O2.Ba/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
• Isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2]
• RTECS: WI2840000
• UN Number: 1564
• Molecular Weight: 704.28
• Reaxy-Rn: 3919666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3919666&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Long-chain fatty acid - Carboxylic acid 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 160°C
• Molecular Weight: 704.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 30
• Exact Mass: 704.433 Da
• Monoisotopic Mass: 704.433 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

References

1. Haixu Wang, Weifeng Liu, Zhikai Tu, Jinhao Huang, Xueqing Qiu.  (2019)  Lignin-Reinforced Nitrile Rubber/Poly(vinyl chloride) Composites via Metal Coordination Interactions.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.9b05198]

2. Mei Huang, Xiaoli Mao, Dechao Chen, Shulian He, Shuai He, Wenhong Liu, Jinzhang Xu, Shiding Miao.  (2015)  Amphiphilic Molecules of Nb18: Synthesis, Langmuir-Blodgett Films Construction and Applications in Electro-Catalysts.  JOURNAL OF THE ELECTROCHEMICAL SOCIETY,  162  (4): (H229).  [PMID:] [10.1149/2.0691504jes]