2-(Hydroxymethylidene)-5,5-dimethylcyclohexane-1,3-dione

Base Information

• Chemical Name: 2-(Hydroxymethylidene)-5,5-dimethylcyclohexane-1,3-dione
• CAS No.: 84548-15-2
• Molecular Formula: C9H12O3
• Molecular Weight: 168.192
• DSSTox Substance ID: DTXSID60403093
• Nikkaji Number: J3.285.018I,J3.285.020K

Synonyms:84548-15-2;ST50975187;SCHEMBL7648836;DTXSID60403093;AKOS022637591;2-formyl-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

Chemical Property of 2-(Hydroxymethylidene)-5,5-dimethylcyclohexane-1,3-dione

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 168.078644241
• Heavy Atom Count: 12
• Complexity: 239

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=O)C(=CO)C(=O)C1)C

Technology Process of 2-(Hydroxymethylidene)-5,5-dimethylcyclohexane-1,3-dione

There total 10 articles about 2-(Hydroxymethylidene)-5,5-dimethylcyclohexane-1,3-dione 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: 25.0%

dimedone (126-81-8) + orthoformic acid triethyl ester (122-51-0) → enol form of 2-formyl-5,5-dimethyl-1,3-cyclohexanedione (84548-15-2) + 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8-octahydro-9H-xanthene-1,8-dione (300589-60-0)

Guidance literature:

at 89 ℃; for 1.33333h;

DOI:10.1007/s11172-021-3255-7

Reference yield: 13.0%

dimedone (3471-13-4) + trimethyl orthoformate (149-73-5) → enol form of 2-formyl-5,5-dimethyl-1,3-cyclohexanedione (84548-15-2) + 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8-octahydro-9H-xanthene-1,8-dione (300589-60-0) + 9-(1-hydroxy-4,4-dimethyl-2,6-dioxocyclohexyl)-3,3,6,6-tetramethyl-1,2,3,4,5,6,7,8-octahydro-9H-xanthene-1,8-dione

Guidance literature:

With air; at 103 ℃; for 1h; Temperature;

DOI:10.1007/s11172-021-3255-7

Reference yield: 0.6%

dimedone (126-81-8) + orthoformic acid triethyl ester (122-51-0) → 4-ethoxymethylene-2-phenyl-2-oxazolin-5-one (57784-65-3) + 9-(4,4-dimethyl-2-hydroxy-6-oxo-1-cyclohexenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8-octahydroxanthene (33742-88-0) + enol form of 2-formyl-5,5-dimethyl-1,3-cyclohexanedione (84548-15-2) + 3-(benzoyl)amino-7,7-dimetyl-5-oxo-5,6,7,8-tetrahydro-2H-1-benzopyran-2-one (125812-05-7)

Guidance literature:

With Hippuric Acid; acetic anhydride; at 75 - 80 ℃; for 4h; Further byproducts given. Yields of byproduct given;

upstream raw materials:

Hippuric Acid

diethoxymethyl acetate

dimedone

orthoformic acid triethyl ester

Downstream raw materials:

3-(benzoyl)amino-7,7-dimetyl-5-oxo-5,6,7,8-tetrahydro-2H-1-benzopyran-2-one

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