Ethyl 2-Ethyl-2-methylacetoacetate - ≥93%(GC) , CAS No.33697-53-9

CAS: 33697-53-9 Cat. No.: E156202 Fórmula: C₉H₁₆O₃ Peso molecular: 172.22 Beilstein Registry Number: 3(4)1609

GRADE & PURITY ≥93%(GC)

Synonyms

NWMTWESXONQJPU-UHFFFAOYSA- | 2-Ethyl-2-methylacetoacetic Acid Ethyl Ester | E0437 | FT-0693306 | InChI=1/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3 | DTXSID30342501 | Ethyl 2-ethyl-2-methyl-3-oxobutanoate # | D90516 | Ethyl 2-ethyl-2-methyl-3-oxobut

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

NWMTWESXONQJPU-UHFFFAOYSA- | 2-Ethyl-2-methylacetoacetic Acid Ethyl Ester | E0437 | FT-0693306 | InChI=1/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3 | DTXSID30342501 | Ethyl 2-ethyl-2-methyl-3-oxobutanoate # | D90516 | Ethyl 2-ethyl-2-methyl-3-oxobut

Especificações e pureza

≥93%(GC)

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥93%(GC)

Nomes e identificadores

• Sorrisos canónicos: CCC(C)(C(=O)C)C(=O)OCC
• IUPAC Name: ethyl 2-ethyl-2-methyl-3-oxobutanoate
• InChIKey: NWMTWESXONQJPU-UHFFFAOYSA-N
• INCHI: 1S/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3
• SMILES isoméricas: CCC(C)(C(=O)C)C(=O)OCC
• Peso molecular: 172.22
• Beilstein: 3(4)1609
• Reaxy-Rn: 1761632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1761632&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 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 - 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

• Sensibilidade: Moisture sensitive
• Índice de refração: 1.43
• Ponto de inflamação (°C): 74 °C
• Ponto de ebulição (°C): 199°C(lit.)
• Peso molecular: 172.220 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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