4-Methoxy-2,4-dioxobutanoic acid - ≥96% , CAS No.13192-05-7

CAS: 13192-05-7 Cat. No.: M586986 Molecular Weight: 146.1

GRADE & PURITY ≥96%

Synonyms

A855545 | 4-Methoxy-2,4-dioxobutyric Acid | AM806672 | SCHEMBL11487172 | DTXSID30927392 | MFCD19229811 | oxaloacetic acid 4-methyl ester | AKOS006379869 | DS-9672 | SY037945 | Q27102114 | Butanedioic acid, oxo-, 4-methyl ester | 4-methoxy-2,4-dioxobutanoi

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

A855545 | 4-Methoxy-2, 4-dioxobutyric Acid | AM806672 | SCHEMBL11487172 | DTXSID30927392 | MFCD19229811 | oxaloacetic acid 4-methyl ester | AKOS006379869 | DS-9672 | SY037945 | Q27102114 | Butanedioic acid, oxo-, 4-methyl ester | 4-methoxy-2, 4-dioxobutanoi

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(=O)C(=O)O
• IUPAC Name: 4-methoxy-2,4-dioxobutanoic acid
• InChIKey: MAIRDOOJJIGWBJ-UHFFFAOYSA-N
• INCHI: 1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)
• Isomeric SMILES: COC(=O)CC(=O)C(=O)O
• Molecular Weight: 146.1
• Reaxy-Rn: 6476158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6476158&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Fatty acid methyl esters Beta-keto acids and derivatives Dicarboxylic acids and derivatives Alpha-keto acids and derivatives 1,3-dicarbonyl compounds Methyl esters Alpha-hydroxy ketones Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid methyl ester - Short-chain keto acid - Fatty acid ester - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Alpha-hydroxy ketone - Methyl ester - Carboxylic acid ester - Ketone - Carboxylic acid - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
• External Descriptors: dicarboxylic acid monoester

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

• Molecular Weight: 146.100 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 146.022 Da
• Monoisotopic Mass: 146.022 Da
• Topological Polar Surface Area: 80.700 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