Ethyl acetoacetate-1,3-¹³C₂ - ≥99 atom% 13C,≥98% , CAS No.77504-73-5

CAS: 77504-73-5 Cat. No.: E473961 Formule: CH₃¹³COCH₂¹³CO₂CH₂CH₃ Poids moléculaire: 132.13 Numéro CE: 685-819-7

GRADE & PURITY ≥99 atom% ¹³C,≥98%

Synonyms

Ethyl acetoacetate(1,3-13c2) | DTXSID00480000 | Ethyl acetoacetate-1,3-13C2, 99 atom % 13C | Ethyl 3-oxobutanoate-1,3-13C2 | AKOS015915594 | ethyl 3-oxo(1,3-13C2)butanoate | Ethyl acetoacetate-1,3-13C2 | SCHEMBL1332259

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

Ethyl acetoacetate(1,3-13c2) | DTXSID00480000 | Ethyl acetoacetate-1,3-13C2, 99 atom % 13C | Ethyl 3-oxobutanoate-1,3-13C2 | AKOS015915594 | ethyl 3-oxo(1,3-13C2)butanoate | Ethyl acetoacetate-1,3-13C2 | SCHEMBL1332259

Spécifications et pureté

≥99 atom% 13C,≥98%

Conditions de stockage de stockage

Protected from light,Argon charged,Room temperature

Expédié en

Normal

Pureté

≥99 atom% ¹³C,≥98%

Noms et identifiants

• Sourires canoniques: CCOC(=O)CC(=O)C
• IUPAC Name: ethyl 3-oxo(1,3-13C2)butanoate
• InChIKey: XYIBRDXRRQCHLP-MPOCSFTDSA-N
• INCHI: 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i5+1,6+1
• Isomères SMILES: CCO[13C](=O)C[13C](=O)C
• CAS alternatif: 141-97-9（Unlabeled）
• Numéro ONU: 1993
• Poids moléculaire: 132.13
• Reaxy-Rn: 1708373
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1708373&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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Light & Moisture Sensitive
• Indice de réfraction: n20/D 1.419 (lit.)
• Point d'éclair (°F): 183.2 °F - closed cup
• Point d'éclair (°C): 84 °C - closed cup
• Point d'ébullition (°C): 181℃ (lit.)
• Point de fusion (°C): −43℃ (lit.)
• Poids moléculaire: 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

Foire aux questions

What is the purity 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. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 77504-73-5, the molecular formula is C6H10O3, and the molecular weight is 132.13 g/mol. InChIKey XYIBRDXRRQCHLP-MPOCSFTDSA-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.