4,4-Dimethyl-2,6-dioxocyclohexanecarbaldehyde

Base Information

• Chemical Name: 4,4-Dimethyl-2,6-dioxocyclohexanecarbaldehyde
• CAS No.: 16690-03-2
• Molecular Formula: C9H12 O3
• Molecular Weight: 168.192
• Hs Code.: 2914400090
• NSC Number: 86913
• DSSTox Substance ID: DTXSID60293032
• Wikidata: Q82031591
• Mol file: 16690-03-2.mol

Synonyms:16690-03-2;4,4-dimethyl-2,6-dioxocyclohexanecarbaldehyde;4,4-dimethyl-2,6-dioxocyclohexane-1-carbaldehyde;Cyclohexanecarboxaldehyde, 4,4-dimethyl-2,6-dioxo-;4,4-DIMETHYL-2,6-DIOXO-CYCLOHEXANECARBALDEHYDE;2-formyldimedone;NSC86913;SCHEMBL11113058;DTXSID60293032;NSC-86913;AKOS004114647;BB 0221257;EN300-1125478

Chemical Property of 4,4-Dimethyl-2,6-dioxocyclohexanecarbaldehyde

Chemical Property:

• Vapor Pressure: 0.00154mmHg at 25°C
• Melting Point: 76-77 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 295.3°Cat760mmHg
• PKA: 3.70±0.42(Predicted)
• Flash Point: 123.3°C
• PSA: 51.21000
• Density: 1.164g/cm³
• LogP: 0.75970
• Storage Temp.: 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 168.078644241
• Heavy Atom Count: 12
• Complexity: 220

Purity/Quality:

99% ^*data from raw suppliers

4,4-Dimethyl-2,6-dioxocyclohexanecarbaldehyde 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,4-Dimethyl-2,6-dioxocyclohexanecarbaldehyde

There total 3 articles about 4,4-Dimethyl-2,6-dioxocyclohexanecarbaldehyde 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:

dimedone (126-81-8) + orthoformic acid triethyl ester (122-51-0) → 2-formyldimedone (16690-03-2)

Guidance literature:

DOI:10.1039/jr9570004798

Reference yield:

dimedone (126-81-8) + orthoformic acid triethyl ester (122-51-0) → 2-formyldimedone (16690-03-2) + 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:

With acetic anhydride; Behandeln des Reaktionsprodukts mit wss. Natronlauge;

DOI:10.1039/jr9570004798

Reference yield:

→ 2-formyldimedone (16690-03-2)

Guidance literature:

upstream raw materials:

dimedone

orthoformic acid triethyl ester

Downstream raw materials:

2-{[9-(2,6-Dichloro-benzyl)-9H-purin-6-ylamino]-methylene}-5,5-dimethyl-cyclohexane-1,3-dione

2-[(9-Benzyl-9H-purin-6-ylamino)-methylene]-5,5-dimethyl-cyclohexane-1,3-dione

6-(2-dimedonylmethinoamino)purine

2-(3-amino-2-pyridylaminomethylene)-5,5-dimethyl-1,3-cyclohexanedione