Malonic acid-¹³C₃ - ≥99 atom% 13C , CAS No.102342-85-8

CAS: 102342-85-8 Cat. No.: M473802 Fórmula: ¹³C₃H₄O₄ Peso molecular: 107.04 Número EC: 695-439-3

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

malonic-13C3 acid | Malonic Acid-1,2,3-13C3 | J-000676 | SCHEMBL1332587 | Malonic acid-13C3, 99 atom % 13C | 13C Labeled malonic acid, Propanedioic acid-13C3 | Malonic acid-13C3 | (1,2,3-13C3)propanedioic acid

Storage

Room temperature

Specifications

Sinónimos

malonic-13C3 acid | Malonic Acid-1,2,3-13C3 | J-000676 | SCHEMBL1332587 | Malonic acid-13C3, 99 atom % 13C | 13C Labeled malonic acid, Propanedioic acid-13C3 | Malonic acid-13C3 | (1,2,3-13C3)propanedioic acid

Especificaciones y pureza

≥99 atom% 13C

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%(SDS-PAGE)

Nombres e identificadores

Sonrisas canónicas

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

IUPAC Name

(1,2,3-13C3)propanedioic acid

InChIKey

OFOBLEOULBTSOW-VMIGTVKRSA-N

INCHI

1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1,2+1,3+1

Isómeros SMILES

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

Peso molecular

107.04

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
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 107.040 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 107.021 Da
• Monoisotopic Mass: 107.021 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 83.100
• Isotope Atom Count: 3
• 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

Preguntas frecuentes

What is the isotopic enrichment of this product?

This product is isotopically enriched to ≥99 atom% carbon-13. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 102342-85-8, the molecular formula is 13C3H4O4, and the molecular weight is 107.04 g/mol. InChIKey OFOBLEOULBTSOW-VMIGTVKRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.