2,2,6-trimethyl-5-phenyl-4H-1,3-dioxin-4-one

Base Information

• Chemical Name: 2,2,6-trimethyl-5-phenyl-4H-1,3-dioxin-4-one
• CAS No.: 87769-42-4
• Molecular Formula: C13H14O3
• Molecular Weight: 218.24800
• DSSTox Substance ID: DTXSID30523030
• Nikkaji Number: J2.808.704G
• Wikidata: Q82388802

Synonyms:87769-42-4;2,2,6-trimethyl-5-phenyl-4H-1,3-dioxin-4-one;4H-1,3-Dioxin-4-one, 2,2,6-trimethyl-5-phenyl-;2,2,6-TRIMETHYL-5-PHENYL-1,3-DIOXIN-4-ONE;5-phenyl-2,2,6-trimethyl-2H,4H-1,3-dioxin-4-one;SCHEMBL8204988;DTXSID30523030;YXFOYPAZJOIURV-UHFFFAOYSA-N;2,2,6-Trimethyl-5-phenyl-2H,4H-1,3-dioxin-4-one

Chemical Property of 2,2,6-trimethyl-5-phenyl-4H-1,3-dioxin-4-one

Chemical Property:

• Melting Point: 51-52 °C
• Boiling Point: 356.6±42.0 °C(Predicted)
• PSA: 35.53000
• Density: 1.108±0.06 g/cm3(Predicted)
• LogP: 2.72710
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.094294304
• Heavy Atom Count: 16
• Complexity: 322

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)OC(O1)(C)C)C2=CC=CC=C2

Technology Process of 2,2,6-trimethyl-5-phenyl-4H-1,3-dioxin-4-one

There total 4 articles about 2,2,6-trimethyl-5-phenyl-4H-1,3-dioxin-4-one 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: 89.0%

5-iodo-2,2,6-trimethyl-4H-1,3-dioxin-4-one (142779-83-7) + potassium phenyltrifluoborate → 5-phenyl-2,2,6-trimethyl-2h,4h-1,3-dioxin-4-one (87769-42-4)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tetra(n-butyl)ammonium hydroxide; In water; at 80 ℃; for 0.833333h; Inert atmosphere;

DOI:10.1016/j.tet.2009.11.027

Reference yield: 89.0%

2-phenylacetoacetic acid (4433-88-9) + acetone (67-64-1) → 5-phenyl-2,2,6-trimethyl-2h,4h-1,3-dioxin-4-one (87769-42-4)

Guidance literature:

With sulfuric acid; acetic anhydride; 1.) ice-cooling, 3 h, 2.) 0 deg C, 12 h;

Reference yield: 74.0%

Isopropenyl acetate (108-22-5) + 2-phenylacetoacetic acid (4433-88-9) → 5-phenyl-2,2,6-trimethyl-2h,4h-1,3-dioxin-4-one (87769-42-4)

Guidance literature:

With sulfuric acid; 1.) ice-cooling, 3 h, 2.) 0 deg C, 12 h;

upstream raw materials:

Isopropenyl acetate

2-phenylacetoacetic acid

acetone

5-iodo-2,2,6-trimethyl-4H-1,3-dioxin-4-one

Downstream raw materials:

pyridinium ethoxycarbonyl(6-methyl-4-oxo-5-phenyl-4H-1,3-oxazin-2-yl)methylide

5-phenyl-6-methyl-2-dimethylamino-4H-1,3-oxazin-4-one

6-methyl-2,5-diphenyl-4H-1,3-oxazin-4-one

5-phenyl-6-methyl-2-(p-tolyl)-4H-1,3-oxazin-4-one

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