2',6'-Dimethoxyacetophenone - ≥98%(GC) , CAS No.2040-04-2

CAS: 2040-04-2 Cat. No.: D154242 Fórmula: C₁₀H₁₂O₃ Peso molecular: 180.2

GRADE & PURITY ≥98%(GC)

Synonyms

BS-3973 | 2,6-Dimethoxy Acetophenone | 2?,6?-Dimethoxyacetophenone | SY048723 | EINECS 218-034-1 | FT-0633988 | 4-08-00-01811 (Beilstein Handbook Reference) | 1-(2,6-Dimethoxyphenyl)ethanone # | A1-00326 | AB-131/40897142 | A920746 | CHEBI:167429 | W-1076

Storage

Room temperature

Shipped In

Normal

Visão geral

2,6-Dihydroxyacetophenone, its mono- and di-methyl ethers are inhibitors of hepatic mixed function oxidases. Metabolism of 2′,6′-dimethoxyacetophenone was studied.

Specifications

Sinónimos

BS-3973 | 2,6-Dimethoxy Acetophenone | 2?,6?-Dimethoxyacetophenone | SY048723 | EINECS 218-034-1 | FT-0633988 | 4-08-00-01811 (Beilstein Handbook Reference) | 1-(2,6-Dimethoxyphenyl)ethanone # | A1-00326 | AB-131/40897142 | A920746 | CHEBI:167429 | W-1076

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

• Pubchem Sid: 504752742
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752742
• Sorrisos canónicos: CC(=O)C1=C(C=CC=C1OC)OC
• IUPAC Name: 1-(2,6-dimethoxyphenyl)ethanone
• InChIKey: XEUGKOFTNAYMMX-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-7(11)10-8(12-2)5-4-6-9(10)13-3/h4-6H,1-3H3
• SMILES isoméricas: CC(=O)C1=C(C=CC=C1OC)OC
• Peso molecular: 180.2
• Reaxy-Rn: 2048976
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048976&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Dimethoxybenzenes Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - M-dimethoxybenzene - Dimethoxybenzene - Acetophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Anisole - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Ponto de ebulição (°C): 136°C/2mmHg
• Ponto de fusão (°C): 68-70 °C
• Peso molecular: 180.200 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 167.000
• 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

Referências

1. Bin Pu, Gaolang Xiao, Juying Xiao, Hua-Bing Yin, Jin Wang.  (2024)  A strategy for improving self-healing efficiency: Application of sensitizer in thymine photoresponsive materials.  POLYMER,      [PMID:] [10.1016/j.polymer.2024.126844]