Calcium (S)-3-methyl-2-oxovalerate - ≥97% , CAS No.51828-96-7

CAS: 51828-96-7 Cat. No.: C1003583 EC Number: 257-458-1 PubChem CID: 21149466

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C)C(=O)C(=O)[O-].CCC(C)C(=O)C(=O)[O-].[Ca+2]
• IUPAC Name: calcium;(3S)-3-methyl-2-oxopentanoate
• InChIKey: PTFSVYLXDCGPFY-SCGRZTRASA-L
• INCHI: 1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2/t2*4-;/m00./s1
• Isomeric SMILES: CC[C@H](C)C(=O)C(=O)[O-].CC[C@H](C)C(=O)C(=O)[O-].[Ca+2]
• Alternate CAS: 51828-96-7
• PubChem CID: 21149466

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Short-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Methyl-branched fatty acids Alpha-keto acids and derivatives Ketones Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Not available
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain keto acid - Alpha-keto acid - Fatty acyl - Carboxylic acid salt - Ketone - Organic calcium salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organooxygen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto 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: 298.350 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 298.073 Da
• Monoisotopic Mass: 298.073 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 123.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

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