4H-1,3-Dioxin-4-one, 2,2-dimethyl-6-phenyl-

Base Information

• Chemical Name: 4H-1,3-Dioxin-4-one, 2,2-dimethyl-6-phenyl-
• CAS No.: 77092-12-7
• Molecular Formula: C12H12O3
• Molecular Weight: 204.225
• DSSTox Substance ID: DTXSID10369539
• Nikkaji Number: J702.728A
• Wikidata: Q82156680
• Mol file: 77092-12-7.mol

Synonyms:77092-12-7;4H-1,3-Dioxin-4-one, 2,2-dimethyl-6-phenyl-;SCHEMBL9428494;DTXSID10369539;6-phenyl-2,2-dimethyl-1,3-dioxin-4-one;2,2-Dimethyl-6-phenyl-4H-1,3-dioxin-4-one

Chemical Property of 4H-1,3-Dioxin-4-one, 2,2-dimethyl-6-phenyl-

Chemical Property:

• PSA: 35.53000
• LogP: 2.33700
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 204.078644241
• Heavy Atom Count: 15
• Complexity: 285

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4H-1,3-Dioxin-4-one, 2,2-dimethyl-6-phenyl-

There total 17 articles about 4H-1,3-Dioxin-4-one, 2,2-dimethyl-6-phenyl- 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: 94.0%

acetone (67-64-1) + 5-phenylfuran-2,3-dione (55991-67-8) → 6-phenyl-2,2-dimethyl-1,3-dioxin-4-one (77092-12-7)

Guidance literature:

In benzene; for 3h; Heating;

Reference yield: 89.0%

3-phenylpropionic acid tert-butyl ester (93139-50-5) + acetone (67-64-1) → 6-phenyl-2,2-dimethyl-1,3-dioxin-4-one (77092-12-7)

Guidance literature:

With silver hexafluoroantimonate; 2-(di-tert-butylphosphino)-1,1'-biphenylgold(I) chloride; In 1,2-dichloro-ethane; at 50 ℃; for 5h; Inert atmosphere;

DOI:10.1039/c5cc04538j

Reference yield: 74.0%

Isopropenyl acetate (108-22-5) + 3-oxo-3-phenylpropionic acid (614-20-0) → 6-phenyl-2,2-dimethyl-1,3-dioxin-4-one (77092-12-7)

Guidance literature:

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

upstream raw materials:

Isopropenyl acetate

3-oxo-3-phenylpropionic acid

acetone

tert-butyl benzoylacetate

Downstream raw materials:

N-(pyridin-2-yl)-3-oxo-3-phenylpropanamide

3-Oxo-3-phenyl-N-pyrimidin-2-yl-propionamide

N-acetylbenzoylacetamide

2-Dibutylamino-6-phenyl-[1,3]oxazin-4-one