3,3-Dimethylcyclohexanone

Base Information

• Chemical Name: 3,3-Dimethylcyclohexanone
• CAS No.: 2979-19-3
• Molecular Formula: C8H14O
• Molecular Weight: 126.199
• Hs Code.: 29142990
• European Community (EC) Number: 628-905-1
• DSSTox Substance ID: DTXSID6062753
• Nikkaji Number: J421.648B
• Wikidata: Q72469691
• Mol file: 2979-19-3.mol

Synonyms:3,3-Dimethylcyclohexanone;2979-19-3;3,3-dimethylcyclohexan-1-one;Cyclohexanone, 3,3-dimethyl-;3,3-Dimethylcyclohexane-1-one;3,3-Dimethyl-cyclohexanone;MFCD00040178;EC 628-905-1;SCHEMBL8749;3,3-dimethyl-cyclohexan-1-one;DTXSID6062753;ZVJQBBYAVPAFLX-UHFFFAOYSA-;3,3-Dimethylcyclohexanone, 90%;BCP15134;BBL102145;STL555944;AKOS015842162;AM84905;GS-3690;SB12145;CS-0010863;D3495;FT-0634586;EN300-72418;F14897;J-017641

Chemical Property of 3,3-Dimethylcyclohexanone

Chemical Property:

• Vapor Pressure: 1.46mmHg at 25°C
• Melting Point: 9.25°C (estimate)
• Refractive Index: n20/D 1.449(lit.)
• Boiling Point: 170.6 °C at 760 mmHg
• Flash Point: 50.1 °C
• PSA: 17.07000
• Density: 0.892 g/cm³
• LogP: 2.15570
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 125

Purity/Quality:

98% ^*data from raw suppliers

3,3-Dimethylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 41-36-10
• Safety Statements: 26-38

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1(CCCC(=O)C1)C
• Uses: An interest in the boll weevil sex attractants prompted an investigation into alternative syntheses of the starting material, 3, 3-dimethylcyclohexanone.

Technology Process of 3,3-Dimethylcyclohexanone

There total 66 articles about 3,3-Dimethylcyclohexanone 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: 99.0%

5,5-dimethlycyclohex-2-en-1-one (4694-17-1) → 3,3-dimethylcyclohexanone (2979-19-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate;

DOI:10.1016/S0040-4020(01)80453-1

Reference yield: 98.0%

3,3-dimethylcyclohexanol (767-12-4) → 3,3-dimethylcyclohexanone (2979-19-3)

Guidance literature:

With potassium hexafluorophosphate; tert.-butylnitrite; 9-azabicyclo<3.3.1>nonane-N-oxyl; oxygen; In water; at 60 ℃; for 2h; under 3750.38 Torr; Autoclave; Green chemistry;

DOI:10.1016/j.tetlet.2017.01.012

Reference yield: 97.0%

methyl magnesium iodide (917-64-6) + 3-methylcyclohexen-2-one (1193-18-6) → 3,3-dimethylcyclohexanone (2979-19-3)

Guidance literature:

With copper(I) iodide-lithium chloride; In tetrahydrofuran; at 0 ℃; for 0.5h;

DOI:10.1016/0022-328X(95)05699-P

upstream raw materials:

3-chloro-5,5-dimethylcyclohex-2-en-1-one

methyl magnesium iodide

3-methylcyclohexen-2-one

5,5-dimethlycyclohex-2-en-1-one

Downstream raw materials:

1,3,3-trimethyl-cyclohexan-1-ol

1-hydroxy-3,3-dimethyl-cyclohexanecarbonitrile

2-acetoxy-5,5-dimethyl-cyclohexanone

1-ethyl-3,3-dimethyl-cyclohexanol