Ethyl 5,5-dimethyl-2,4-dioxohexanoate - ≥98% , CAS No.13395-36-3

CAS: 13395-36-3 Cat. No.: E181233 Fórmula: C₁₀H₁₆O₄ Peso molecular: 200.2 Número EC: 236-478-4

CALIDAD & PUREZA ≥98%

Synonyms

EINECS 236-478-4 | E1326 | ethyl pivaloylpyruvate | AKOS000210352 | A887989 | MFCD00052319 | Ethyl 5,5-dimethyl-2,4-dioxohexanoate~Trimethylacetopyruvic acid ethyl ester; Pivaloylpyruvic acid ethyl ester | D81907 | DS-16234 | Hexanoic acid, 5,5-dimethyl-2

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

EINECS 236-478-4 | E1326 | ethyl pivaloylpyruvate | AKOS000210352 | A887989 | MFCD00052319 | Ethyl 5,5-dimethyl-2,4-dioxohexanoate~Trimethylacetopyruvic acid ethyl ester; Pivaloylpyruvic acid ethyl ester | D81907 | DS-16234 | Hexanoic acid, 5,5-dimethyl-2

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488186178

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186178

Sonrisas canónicas

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

IUPAC Name

ethyl 5,5-dimethyl-2,4-dioxohexanoate

InChIKey

NIMKIMUBJFWPTD-UHFFFAOYSA-N

INCHI

1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3

Isómeros SMILES

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

Peso molecular

200.2

Reaxy-Rn

510374

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=510374&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-Acylpyruvic acids
• Alternative Parents: Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 3-acylpyruvic acid - 1,3-diketone - Fatty acid ester - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-acylpyruvic acids. These are compounds containing a pyruvic acid substituted at the 3-position by an acyl group.
• 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

• Índice de refracción: 1.47
• Punto de inflamación (°C): 107 °C
• Punto de ebullición (°C): 124 °C/13 mmHg
• Peso molecular: 200.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 247.000
• Isotope Atom Count: 0
• 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 purity of this product?

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.

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 13395-36-3, the molecular formula is C10H16O4, and the molecular weight is 200.2 g/mol. InChIKey NIMKIMUBJFWPTD-UHFFFAOYSA-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.