Malonic acid-2-¹³C - ≥99 atom% 13C , CAS No.55514-11-9

CAS: 55514-11-9 Cat. No.: M473926 Fórmula: C₂¹³CH₄O₄ Peso molecular: 105.05 Número CE: 622-719-4

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

DTXSID30462531 | MALONICACID-2-13C | Malonic acid-2-13C, 99 atom % 13C | (213C)propanedioic acid | starbld0016639 | SCHEMBL1332405 | Malonic acid-2-13C

Storage

Room temperature

Specifications

Sinónimos

DTXSID30462531 | MALONICACID-2-13C | Malonic acid-2-13C, 99 atom % 13C | (213C)propanedioic acid | starbld0016639 | SCHEMBL1332405 | Malonic acid-2-13C

Especificações e pureza

≥99 atom% 13C

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥96%(SDS-PAGE)

Nomes e identificadores

• Sorrisos canónicos: C(C(=O)O)C(=O)O
• IUPAC Name: (213C)propanedioic acid
• InChIKey: OFOBLEOULBTSOW-OUBTZVSYSA-N
• INCHI: 1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1
• SMILES isoméricas: [13CH2](C(=O)O)C(=O)O
• Peso molecular: 105.05
• Reaxy-Rn: 1751370
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751370&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: 1,3-dicarbonyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

Propriedades químicas e físicas

• Peso molecular: 105.050 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 105.014 Da
• Monoisotopic Mass: 105.014 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 83.100
• 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: 1