sodium (2R)-2,4-dihydroxy-3,3-dimethylbutanoate - ≥95% , CAS No.60979-68-2

CAS: 60979-68-2 Cat. No.: S992811 Molecular Weight: 170.140 EC Number: 612-057-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(CO)[C@H](C(=O)[O-])O.[Na+]
• IUPAC Name: sodium;(2R)-2,4-dihydroxy-3,3-dimethylbutanoate
• InChIKey: XTIMSSMEPPKSQD-WCCKRBBISA-M
• INCHI: 1S/C6H12O4.Na/c1-6(2,3-7)4(8)5(9)10;/h4,7-8H,3H2,1-2H3,(H,9,10);/q;+1/p-1/t4-;/m0./s1
• Molecular Weight: 170.140

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Short-chain hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Short-chain hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain hydroxy acids and derivatives
• Alternative Parents: Monosaccharides Fatty acids and conjugates Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Short-chain hydroxy acid - Monosaccharide - Fatty acid - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Alcohol - Organic zwitterion - Organic salt - Organic sodium salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as short-chain hydroxy acids and derivatives. These are hydroxy acids with an alkyl chain the contains less than 6 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

• Molecular Weight: 170.140 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 170.056 Da
• Monoisotopic Mass: 170.056 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 135.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3