Methyl acetopyruvate - ≥98% , CAS No.20577-61-1

CAS: 20577-61-1 Cat. No.: M132958 Molecular Weight: 144.13 EC Number: 243-891-3

GRADE & PURITY ≥98%

Synonyms

Methyl 2,4-dioxopentanoate | Methyl acetopyruvate | F0001-0730 | Pentanoic acid, 2,4-dioxo-, methyl ester | STK397839 | 2,4-Dioxo-pentanoic acid methyl ester | EN300-21748 | MFCD00043638 | AMY3225 | 3-Hydroxy-alpha-Methyl-D-Tyrosine | J-013434 | methyl ac

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Methyl 2, 4-dioxopentanoate | Methyl acetopyruvate | F0001-0730 | Pentanoic acid, 2, 4-dioxo-, methyl ester | STK397839 | 2, 4-Dioxo-pentanoic acid methyl ester | EN300-21748 | MFCD00043638 | AMY3225 | 3-Hydroxy-alpha-Methyl-D-Tyrosine | J-013434 | methyl ac

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186505
• Canonical Smiles: CC(=O)CC(=O)C(=O)OC
• IUPAC Name: methyl 2,4-dioxopentanoate
• InChIKey: OMHOEQINEXASKE-UHFFFAOYSA-N
• INCHI: 1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3
• Isomeric SMILES: CC(=O)CC(=O)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 144.13
• Reaxy-Rn: 606679
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606679&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 Methyl esters Ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 3-acylpyruvic acid - Fatty acid ester - 1,3-diketone - Alpha-keto acid - 1,3-dicarbonyl compound - Fatty acyl - Methyl ester - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light & Heat & Moisture sensitive
• Melt Point(°C): 60-65°C
• Molecular Weight: 144.120 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 144.042 Da
• Monoisotopic Mass: 144.042 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 171.000
• 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