Acetoacetic acid sodium salt - Moligand™, ≥98% , CAS No.623-58-5

CAS: 623-58-5 Cat. No.: A304180 Peso molecular: 124.07

GRADE & PURITY Moligand™, ≥98%

Synonyms

1695FR4Z0U | sodium3-oxobutanoate | SODIUM ACETOACETATE | DTXSID50211361 | ACETYLACETIC ACID,SODIUMSALT | A902637 | UNII-1695FR4Z0U | BUTANOIC ACID, 3-OXO-, SODIUM SALT (1:1) | Acetoacetic acid sodium salt | SCHEMBL301457 | acetoacetic acid, sodium salt |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

1695FR4Z0U | sodium3-oxobutanoate | SODIUM ACETOACETATE | DTXSID50211361 | ACETYLACETIC ACID, SODIUMSALT | A902637 | UNII-1695FR4Z0U | BUTANOIC ACID, 3-OXO-, SODIUM SALT (1:1) | Acetoacetic acid sodium salt | SCHEMBL301457 | acetoacetic acid, sodium salt |

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CC(=O)[O-].[Na+]
• IUPAC Name: sodium;3-oxobutanoate
• InChIKey: UAKCMIIOSJFOTD-UHFFFAOYSA-M
• INCHI: 1S/C4H6O3.Na/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1
• Isómeros SMILES: CC(=O)CC(=O)[O-].[Na+]
• CAS alternativo: 541-50-4
• Peso molecular: 124.07
• Reaxy-Rn: 5796011
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5796011&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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: Beta-keto acids and derivatives 1,3-dicarbonyl compounds 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: Beta-keto acid - Short-chain keto acid - 1,3-dicarbonyl compound - Carboxylic acid salt - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Organic salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic sodium salt - Organic cation - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 124.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 124.014 Da
• Monoisotopic Mass: 124.014 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 99.500
• Isotope Atom Count: 0
• 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

XLogP3