2-Ethylacetoacetic Acid Ethyl Ester - ≥97%(GC) , CAS No.607-97-6

CAS: 607-97-6 Cat. No.: E139068 Fórmula: CH₃COCH(C₂H₅)COOC₂H₅ Peso molecular: 158.19 Beilstein Registry Number: 636286 Número CE: 210-151-6

GRADE & PURITY ≥97%(GC)

Synonyms

DTXSID2033445 | Ethyl .alpha.-acetylbutyrate | 7D7CA3BYK9 | Ethyl 2-ethylacetoacetate, 90% | Ethyl 2-acetylbutyrate | 3-Hydroxytyrosol | DTXSID40862285 | SY021467 | Y65CB79AQC | 2-Ethylacetoacetic Acid Ethyl Ester | AM20100476 | ethyl-2-ethylacetoacetate

Storage

Room temperature

Shipped In

Normal

Visão geral

It was used in the synthesis of 2-alkylidenetetrahydrofurans, diphenyllead(IV) thiosemicarbazonates and pyrazolonates. It was used as starting reagent in the synthesis of 2-ethylfumaric acid.

Specifications

Sinónimos

DTXSID2033445 | Ethyl .alpha.-acetylbutyrate | 7D7CA3BYK9 | Ethyl 2-ethylacetoacetate, 90% | Ethyl 2-acetylbutyrate | 3-Hydroxytyrosol | DTXSID40862285 | SY021467 | Y65CB79AQC | 2-Ethylacetoacetic Acid Ethyl Ester | AM20100476 | ethyl-2-ethylacetoacetate

Especificações e pureza

≥97%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%(GC)

Nomes e identificadores

• Pubchem Sid: 488185673
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185673
• Sorrisos canónicos: CCC(C(=O)C)C(=O)OCC
• IUPAC Name: ethyl 2-ethyl-3-oxobutanoate
• InChIKey: OKANYBNORCUPKZ-UHFFFAOYSA-N
• INCHI: 1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3
• SMILES isoméricas: CCC(C(=O)C)C(=O)OCC
• Peso molecular: 158.19
• Beilstein: 636286
• Reaxy-Rn: 636286
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636286&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: 1.42
• Ponto de inflamação (°C): 69°C(lit.)
• Ponto de ebulição (°C): 190 °C
• Peso molecular: 158.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1