1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone

Base Information

• Chemical Name: 1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone
• CAS No.: 13383-63-6
• Molecular Formula: C10H12 O4
• Molecular Weight: 196.203
• Hs Code.: 2914400090
• European Community (EC) Number: 236-459-0
• DSSTox Substance ID: DTXSID20158390
• Nikkaji Number: J213.889A
• Wikidata: Q83026646
• Mol file: 13383-63-6.mol

Synonyms:1-(2,4,6-trihydroxy-3,5-dimethylphenyl)ethanone;13383-63-6;1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethan-1-one;EINECS 236-459-0;SCHEMBL10607894;DTXSID20158390;2',4',6'-Trihydroxy-3',5'-dimethylacetophenone

Chemical Property of 1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone

Chemical Property:

• Vapor Pressure: 1.52E-05mmHg at 25°C
• Melting Point: 220-222 °C
• Boiling Point: 355.5°Cat760mmHg
• PKA: 8.47±0.33(Predicted)
• Flash Point: 183°C
• PSA: 77.76000
• Density: 1.318g/cm³
• LogP: 1.62280
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 196.07355886
• Heavy Atom Count: 14
• Complexity: 212

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1O)C(=O)C)O)C)O

Technology Process of 1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone

There total 8 articles about 1-(2,4,6-Trihydroxy-3,5-dimethylphenyl)ethanone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 72.0%

2,4-dimethylbenzene-1,3,5-triol (4463-02-9) + acetic anhydride (108-24-7) → 1-(2,4,6-trihydroxy-3,5-dimethylphenyl)ethan-1-one (13383-63-6)

Guidance literature:

With boron trifluoride diethyl etherate; acetic acid; for 6h; Reflux;

DOI:10.1021/acs.jmedchem.1c00085

Reference yield: 58.0%

2,4-dimethylbenzene-1,3,5-triol (4463-02-9) + acetonitrile (75-05-8,26809-02-9) → 1-(2,4,6-trihydroxy-3,5-dimethylphenyl)ethan-1-one (13383-63-6)

Guidance literature:

2,4-dimethylbenzene-1,3,5-triol; acetonitrile; With hydrogenchloride; zinc(II) chloride; at 0 ℃;

With water; for 0.5h; Reflux;

DOI:10.1016/j.bmcl.2010.07.090

Reference yield: 40.0%

2,4,6-Triacetoxy-1,3-dimethylbenzene (58818-99-8) → 1-(2,4,6-trihydroxy-3,5-dimethylphenyl)ethan-1-one (13383-63-6)

Guidance literature:

With borontrifluoride acetic acid; for 0.25h; Heating;

upstream raw materials:

2,4-dimethylbenzene-1,3,5-triol

acetonitrile

2,4,6-trihydroxyacetophenone

methyl iodide

Downstream raw materials:

4-acetyl-2-hydroxy-2,6-dimethyl-cyclohexane-1,3,5-trione

5,7-Dihydroxy-2-(3,4-dimethoxyphenyl)-6,8-dimethyl-4H-1-benzopyran-4-one

6,8-dimethyl-3’-methoxy-4’,5,7-trihydroxyflavanone

2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one