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

CAS: 2040-04-2 Cat. No.: D154242 Formule: C₁₀H₁₂O₃ Poids moléculaire: 180.2

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

504752742

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752742

Sourires canoniques

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

Isomères SMILES

CC(=O)C1=C(C=CC=C1OC)OC

Poids moléculaire

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
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point d'ébullition (°C): 136°C/2mmHg
• Point de fusion (°C): 68-70 °C
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2040-04-2, the molecular formula is C10H12O3, and the molecular weight is 180.2 g/mol. InChIKey XEUGKOFTNAYMMX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.