Barium 2-ethylhexanoate, ~30% in xylene (7-10% Ba) - ~30% in xylene(7-10% Ba) , CAS No.2457-01-4

CAS: 2457-01-4 Cat. No.: B283465 Molecular Weight: 423.76 EC Number: 219-535-8

GRADE & PURITY ~30% in xylene(7-10% Ba)

Synonyms

BARIUM2-ETHYLHEXANOATE | VJFFDDQGMMQGTQ-UHFFFAOYSA-L | Hexanoic acid, 2-ethyl-, barium salt | Barium 2-ethylhexanoate | EC 219-535-8 | QOU5ZV191I | UNII-QOU5ZV191I | 2-ETHYLHEXANOIC ACID BARIUM SALT | Tox21_301625 | DTXSID8044888 | EINECS 219-535-8 | DTXC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BARIUM2-ETHYLHEXANOATE | VJFFDDQGMMQGTQ-UHFFFAOYSA-L | Hexanoic acid, 2-ethyl-, barium salt | Barium 2-ethylhexanoate | EC 219-535-8 | QOU5ZV191I | UNII-QOU5ZV191I | 2-ETHYLHEXANOIC ACID BARIUM SALT | Tox21_301625 | DTXSID8044888 | EINECS 219-535-8 | DTXC

Specifications & Purity

~30% in xylene(7-10% Ba)

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]
• IUPAC Name: barium(2+);2-ethylhexanoate
• InChIKey: VJFFDDQGMMQGTQ-UHFFFAOYSA-L
• INCHI: 1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
• Isomeric SMILES: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]
• Molecular Weight: 423.76
• Reaxy-Rn: 3717430
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3717430&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: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Medium-chain fatty acid - Branched 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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

• Flash Point(°C): 85°F (xylenes)
• Molecular Weight: 423.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 424.12 Da
• Monoisotopic Mass: 424.12 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 93.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3