Ethyl acetoacetate-2,4-¹³C₂ - ≥99 atom% 13C , CAS No.77504-74-6

CAS: 77504-74-6 Cat. No.: E473962 Fórmula: ¹³CH₃CO¹³CH₂CO₂CH₂CH₃ Peso molecular: 132.13 Número CE: 687-865-3

GRADE & PURITY ≥96%(SDS-PAGE)

Synonyms

AKOS015915630 | Ethyl acetoacetate-2,4-13C2, 99 atom % 13C | SCHEMBL1331762 | Ethyl acetoacetate(2,4-13c2) | DTXSID60480001 | Ethyl acetoacetate-2,4-13C2 | ethyl 3-oxo(2,4-13C2)butanoate | Ethyl 3-oxobutanoate-2,4-13C2

Storage

Room temperature

Specifications

Sinónimos

AKOS015915630 | Ethyl acetoacetate-2,4-13C2, 99 atom % 13C | SCHEMBL1331762 | Ethyl acetoacetate(2,4-13c2) | DTXSID60480001 | Ethyl acetoacetate-2,4-13C2 | ethyl 3-oxo(2,4-13C2)butanoate | Ethyl 3-oxobutanoate-2,4-13C2

Especificações e pureza

≥99 atom% 13C

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥96%(SDS-PAGE)

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)CC(=O)C
• IUPAC Name: ethyl 3-oxo(2,4-13C2)butanoate
• InChIKey: XYIBRDXRRQCHLP-NDLBAUGKSA-N
• INCHI: 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1
• SMILES isoméricas: CCOC(=O)[13CH2]C(=O)[13CH3]
• Peso molecular: 132.13
• Reaxy-Rn: 6136269
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6136269&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
• 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

• Índice de refração: n20/D 1.419 (lit.)
• Ponto de inflamação (°F): 183.2 °F - closed cup
• Ponto de inflamação (°C): 84 °C - closed cup
• Ponto de ebulição (°C): 181℃ (lit.)
• Ponto de fusão (°C): −43℃ (lit.)
• Peso molecular: 132.130 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 132.07 Da
• Monoisotopic Mass: 132.07 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 117.000
• Isotope Atom Count: 2
• 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

Perguntas frequentes

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 77504-74-6, the molecular formula is C6H10O3, and the molecular weight is 132.13 g/mol. InChIKey XYIBRDXRRQCHLP-NDLBAUGKSA-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.