Ethyl pyruvate - Moligand™, ≥98%, used for Ethyl pyruvate can react with nitromethane via an asymmetric Henry reaction to form α-hydroxyβ-nitro ester compounds. It can be used as a model compound for α-keto esters to study enantioselective hydrogenation r

CAS: 617-35-6 Cat. No.: E113332 Fórmula: C₅H₈O₃ Peso molecular: 116.12 Beilstein Registry Number: 1071466 Número CE: 210-511-2

GRAU & PUREZA Moligand™, ≥98%

Synonyms

Ethyl methylglyoxylate|2-oxopropanoic acid ethyl ester|Ethyl 2-oxopropanoate|Ethyl 2-oxopropionate|Methyl ethoxycarbonyl ketone|Pyruvic Acid Ethyl Ester

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Visão geral

Soluble in ethanol, diethyl ether, and acetone; slightly soluble in water. Used in organic synthesis.

Applications 

Ethyl pyruvate can react with nitromethane via an asymmetric Henry reaction to form α-hydroxyβ-nitro ester compounds. It can be used as a model compound for α-keto esters to study enantioselective hydrogenation reaction mechanisms.

Especificações

Sinónimos

Ethyl methylglyoxylate | 2-oxopropanoic acid ethyl ester | Ethyl 2-oxopropanoate | Ethyl 2-oxopropionate | Methyl ethoxycarbonyl ketone | Pyruvic Acid Ethyl Ester

Especificações e pureza

Moligand™, ≥98%

Aplicação

Ethyl pyruvate can react with nitromethane via an asymmetric Henry reaction to form α-hydroxyβ-nitro ester compounds. It can be used as a model compound for α-keto esters to study enantioselective hydrogenation reaction mechanisms.

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

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

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

508811714

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811714

Sorrisos canónicos

CCOC(=O)C(=O)C

IUPAC Name

ethyl 2-oxopropanoate

InChIKey

XXRCUYVCPSWGCC-UHFFFAOYSA-N

INCHI

1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3

SMILES isoméricas

CCOC(=O)C(=O)C

WGK Alemanha

3

Número UN

3272

Peso molecular

116.12

Beilstein

1071466

Reaxy-Rn

1071466

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071466&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Alpha-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Alpha-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-keto acids and derivatives
• Alternative Parents: Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-keto acid - 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 alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
• External Descriptors: a small molecule

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Miscible with water, ethanol and ether.
• Sensibilidade: Moisture & heat sensitive.
• Índice de refração: 1.4052
• Ponto de inflamação (°F): 114.8 °F
• Ponto de inflamação (°C): 45℃
• Ponto de ebulição (°C): 155°C
• Ponto de fusão (°C): -50°C
• Peso molecular: 116.110 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 106.000
• 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