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

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

GRADE & PURITY ≥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

Specifications

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