Citric acid-¹³C₆ - ≥99 atom% 13C,≥97% , CAS No.287389-42-8

CAS: 287389-42-8 Cat. No.: C474032 Fórmula: HO¹³C(¹³CO₂H)(¹³CH₂¹³CO₂H)₂ Peso molecular: 198.08 Número CE: 693-963-7

GRADE & PURITY ≥99 atom% 13C,≥97%

Synonyms

13C Labeled citric acid

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinónimos

13C Labeled citric acid

Especificações e pureza

≥99 atom% 13C,≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C,Protected from light

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥99 atom% 13C,≥97%

Nomes e identificadores

Sorrisos canónicos

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

IUPAC Name

2-hydroxy(1,2,3-13C3)propane-1,2,3-tricarboxylic acid

InChIKey

KRKNYBCHXYNGOX-IDEBNGHGSA-N

INCHI

1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1

SMILES isoméricas

[13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O

CAS alternativo

77-92-9(Unlabeled)

Peso molecular

198.08

Reaxy-Rn

782061

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=782061&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Alpha hydroxy acids and derivatives Tertiary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Hydroxy acid - Alpha-hydroxy acid - Tertiary alcohol - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl 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

• Sensibilidade: Light sensitive；Moisture sensitive
• Ponto de inflamação (°F): Not applicable
• Ponto de inflamação (°C): Not applicable
• Ponto de fusão (°C): 153-159℃ (lit.)
• Peso molecular: 198.080 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 198.047 Da
• Monoisotopic Mass: 198.047 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• Isotope Atom Count: 6
• 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