2-Keto-4-methylpentanoic-1-¹³C acid sodium salt - ≥99 atom% 13C,≥98% , CAS No.93523-70-7

CAS: 93523-70-7 Cat. No.: K473992 Molecular Weight: 153.12 EC Number: 102-986-9

GRADE & PURITY ≥99 atom% 13C,≥98%

Synonyms

2-Ketoisocaproic-1-13C acid sodium salt | 4-Methyl-2-oxopentanoic-1-13C acid | 4-methyl-2-oxopentanoic-1-13C acid, sodium salt | sodium,4-methyl-2-oxopentanoate

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Ketoisocaproic-1-13C acid sodium salt | 4-Methyl-2-oxopentanoic-1-13C acid | 4-methyl-2-oxopentanoic-1-13C acid, sodium salt | sodium, 4-methyl-2-oxopentanoate

Specifications & Purity

≥99 atom% 13C, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99 atom% 13C, ≥98%

Names and Identifiers

• Canonical Smiles: [Na+].CC(C)CC(=O)[13C]([O-])=O
• IUPAC Name: sodium;4-methyl-2-oxo(113C)pentanoate
• InChIKey: IXFAZKRLPPMQEO-NWZHYJCUSA-M
• INCHI: 1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1/i6+1
• Isomeric SMILES: CC(C)CC(=O)[13C](=O)[O-].[Na+]
• Alternate CAS: 4502-00-5(unlabelled)
• Molecular Weight: 153.12
• Reaxy-Rn: 4239297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4239297&ln=

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 Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Short-chain keto acid - Alpha-keto acid - Carboxylic acid salt - Ketone - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - 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

• Sensitivity: Light sensitive；Moisture sensitive
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 280℃ (dec.) (lit.)
• Molecular Weight: 153.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 153.048 Da
• Monoisotopic Mass: 153.048 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• Isotope Atom Count: 1
• 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: 2

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