4-(3-Methoxyphenyl)-2,4-dioxobutanoic acid - ≥95% , CAS No.105356-66-9

CAS: 105356-66-9 Cat. No.: M1026704 Molecular Weight: 222.190

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C(=O)CC(=O)C(=O)O
• IUPAC Name: 4-(3-methoxyphenyl)-2,4-dioxobutanoic acid
• InChIKey: VSUAIOMDWMRIAK-UHFFFAOYSA-N
• INCHI: 1S/C11H10O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• Molecular Weight: 222.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Phenoxy compounds Methoxybenzenes Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Anisoles Beta-diketones Alkyl aryl ethers Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Gamma-keto acid - Phenol ether - Alkyl aryl ether - 1,3-diketone - Keto acid - Benzenoid - Alpha-keto acid - Monocyclic benzene moiety - 1,3-dicarbonyl compound - Alpha-hydroxy ketone - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• Molecular Weight: 222.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 222.053 Da
• Monoisotopic Mass: 222.053 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 297.000
• 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