2'-ヒドロキシ-3',4'-ジメトキシアセトフェノン - ≥98%以上(GC) , CAS No.5396-18-9

CAS: 5396-18-9 Cat. No.: G135181 分子式: C₁₀H₁₂O₄ 分子量: 196.2 Beilstein Registry Number: 8(4)2721 EC番号: 680-108-8

グレード＆純度 ≥98%(GC)

Synonyms

1-(2-ヒドロキシ-3,4-ジメトキシフェニル)エタノン｜3',4'-ジメトキシ-2'-ヒドロキシアセトフェノン

Storage

Room temperature

Shipped In

ノーマル

仕様

同義語

1-(2-ヒドロキシ-3,4-ジメトキシフェニル)エタノン｜3',4'-ジメトキシ-2'-ヒドロキシアセトフェノン

仕様と純度

≥98%以上(GC)

保管条件

Room temperature

入荷

ノーマル

純度

≥98%(GC)

名前と識別子

パブケム・シド

504757882

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504757882

カノニカル・スマイル

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

IUPAC Name

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone

InChIKey

BCEPNLMYVYJIHU-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3

異性体SMILES

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

WGKドイツ

3

分子量

196.2

Beilstein

8(4)2721

Reaxy-Rn

1242237

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1242237&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Methoxyphenols Dimethoxybenzenes Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Methoxyphenol - Dimethoxybenzene - O-dimethoxybenzene - Acetophenone - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 77 °C
• 分子量: 196.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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