Sodium 3-methyl-2-oxopentanoate - ≥98% , CAS No.3715-31-9

CAS: 3715-31-9 Cat. No.: S770028 Molecular Weight: 152.12 EC Number: 223-063-8 PubChem CID: 2724058

GRADE & PURITY ≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C)C(=O)C(=O)[O-].[Na+]
• IUPAC Name: sodium;3-methyl-2-oxopentanoate
• InChIKey: SMDJDLCNOXJGKC-UHFFFAOYSA-M
• INCHI: 1S/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
• Isomeric SMILES: CCC(C)C(=O)C(=O)[O-].[Na+]
• WGK Germany: 3
• PubChem CID: 2724058
• Molecular Weight: 152.12

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: Alpha-keto acids and derivatives Ketones Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Short-chain keto acid - Alpha-keto acid - Carboxylic acid salt - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Organic salt - Organic sodium salt - 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: 152.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 152.045 Da
• Monoisotopic Mass: 152.045 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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