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 분자식: C₅H₈O₃ 분자량: 116.12 Beilstein Registry Number: 1071466 EC 번호: 210-511-2

등급 & 순도 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

개요

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.

사양

동의어

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

사양 및 순도

Moligand™, ≥98%

애플리케이션

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.

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

Pubchem Sid

508811714

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCOC(=O)C(=O)C

WGK 독일

3

UN 번호

3272

분자량

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
    • 분류 Keto acids and derivatives
      • Subclass Alpha-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Miscible with water, ethanol and ether.
• 감도: Moisture & heat sensitive.
• 굴절률: 1.4052
• 발화점(°F): 114.8 °F
• 발화점(°C): 45℃
• 끓는점(°C): 155°C
• 녹는점(°C): -50°C
• 분자량: 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