2′,4′,5′-Trimethoxyacetophenone - ≥97% , CAS No.1818-28-6

CAS: 1818-28-6 Cat. No.: T468872 Fórmula: C₁₁H₁₄O₄ Peso molecular: 210.23 Número CE: 217-333-4 PubChem CID: 74560

GRADE & PURITY ≥97%

Synonyms

GUTMBHHLVSFJIP-UHFFFAOYSA-N | 1-(2,4,5-Trimethoxyphenyl)ethan-1-one | 2',4',5'-Trimethoxyacetophenone, 97% | DTXSID6061995 | 1-(2,4,5-Trimethoxyphenyl)ethanone | 1-(2,4,5-trimethoxy-phenyl)-ethanone | EINECS 217-333-4 | EN300-1858407 | AKOS017346376 | NSC

Storage

Room temperature

Specifications

Sinónimos

GUTMBHHLVSFJIP-UHFFFAOYSA-N | 1-(2,4,5-Trimethoxyphenyl)ethan-1-one | 2',4',5'-Trimethoxyacetophenone, 97% | DTXSID6061995 | 1-(2,4,5-Trimethoxyphenyl)ethanone | 1-(2,4,5-trimethoxy-phenyl)-ethanone | EINECS 217-333-4 | EN300-1858407 | AKOS017346376 | NSC

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 504754823
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754823
• Sorrisos canónicos: CC(=O)C1=CC(=C(C=C1OC)OC)OC
• IUPAC Name: 1-(2,4,5-trimethoxyphenyl)ethanone
• InChIKey: GUTMBHHLVSFJIP-UHFFFAOYSA-N
• INCHI: 1S/C11H14O4/c1-7(12)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-6H,1-4H3
• SMILES isoméricas: CC(=O)C1=CC(=C(C=C1OC)OC)OC
• WGK Alemanha: 3
• PubChem CID: 74560
• Peso molecular: 210.23

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: Acetophenones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenoxy compound - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Anisole - 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

Alvos associados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): 98 - 102 °C
• Peso molecular: 210.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 210.089 Da
• Monoisotopic Mass: 210.089 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• 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