2',4'-Dimethoxyacetophenone - ≥96%(GC) , CAS No.829-20-9

CAS: 829-20-9 Cat. No.: D154238 Molecular Weight: 180.2 Beilstein Registry Number: 511947 EC Number: 212-587-2

GRADE & PURITY ≥96%(GC)

Synonyms

2',4'-Dimethoxyacetophenone | 2',4'-dimethoxy-acetophenone | 2,4-Dimethoxyacetophenone | 4-ACETYL-1,3-DIMETHOXYBENZENE | UNII-5ASM4Y5MBX | 2',4'-Dimethoxyacetophenone, 97% | F0001-2122 | 2`,4`-Dimethoxyacetophenone | CCG-214744 | 2',4'-Dihydroxyacetopheno

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

2', 4'-Dimethoxyacetophenone | 2', 4'-dimethoxy-acetophenone | 2, 4-Dimethoxyacetophenone | 4-ACETYL-1, 3-DIMETHOXYBENZENE | UNII-5ASM4Y5MBX | 2', 4'-Dimethoxyacetophenone, 97% | F0001-2122 | 2`, 4`-Dimethoxyacetophenone | CCG-214744 | 2', 4'-Dihydroxyacetopheno

Specifications & Purity

≥96%(GC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 488184455
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184455
• Canonical Smiles: CC(=O)C1=C(C=C(C=C1)OC)OC
• IUPAC Name: 1-(2,4-dimethoxyphenyl)ethanone
• InChIKey: VQTDPCRSXHFMOL-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3
• Isomeric SMILES: CC(=O)C1=C(C=C(C=C1)OC)OC
• WGK Germany: 3
• Molecular Weight: 180.2
• Beilstein: 511947
• Reaxy-Rn: 511947
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511947&ln=

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: 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

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 297 °C
• Melt Point(°C): 40 °C
• Molecular Weight: 180.200 g/mol
• XLogP3: 1.800
• 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: 179.000
• 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

References

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]