| Identification | Back Directory | [Name]
3,3-Dimethylcyclohexanone | [CAS]
2979-19-3 | [Synonyms]
P120
3,3-dimethylcyclohexanoe
3,3-DIMETHYLCYCLOHEXANONE
3,3-dimethylcyclohexan-1-one
Cyclohexanone, 3,3-dimethyl-
3,3-Dimethylcyclohexanone>
3,3-DiMethylcyclohexanone 90%
3,3-Dimethylcyclohexane-1-one | [EINECS(EC#)]
628-905-1 | [Molecular Formula]
C8H14O | [MDL Number]
MFCD00040178 | [MOL File]
2979-19-3.mol | [Molecular Weight]
126.2 |
| Questions And Answer | Back Directory | [Synthesis]
1. Preparation of Compounds 1 and 3 
10.0 g of compound 2 was added to 100 mL of isopropanol and 0.5 g of 5% Pd/C. The reaction was carried out at 65 °C and 2 MPa hydrogen pressure for 48 hours. Pd/C was removed by filtration, and the reaction solution was concentrated to obtain a mixture of compounds 1 and 3 (approximately 17:1 on GC). These were not separated and were directly used for subsequent reactions. 2. Preparation of Compound 1 
The mixture obtained above was added to 100 mL of dichloromethane and 100 mL of water. 14.7 g of sodium bromide and 9 g of sodium bicarbonate were added. The mixture was stirred and cooled to 0~10℃, 0.2 g of TEMPO was added, and 101 g of 5% sodium hypochlorite aqueous solution was added dropwise. GC analysis showed that compound 3 was completely converted to compound 1. After separation, washing with water, and concentration, crude compound 1 was obtained with a GC purity of up to 95%. Distillation yielded compound 1 (3,3-dimethylcyclohexanone). |
| Chemical Properties | Back Directory | [Melting point ]
9.25°C (estimate) | [Boiling point ]
175°C | [density ]
0.909 g/mL at 25 °C(lit.) | [refractive index ]
n20/D 1.449(lit.) | [Fp ]
175°C | [storage temp. ]
Inert atmosphere,Room Temperature | [form ]
clear liquid | [color ]
Colorless to Light yellow | [Water Solubility ]
Insoluble in water. | [InChI]
InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3 | [InChIKey]
ZVJQBBYAVPAFLX-UHFFFAOYSA-N | [SMILES]
C1(=O)CCCC(C)(C)C1 | [EPA Substance Registry System]
Cyclohexanone, 3,3-dimethyl-(2979-19-3) |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS02,GHS05 | [Signal word ]
Danger | [Hazard statements ]
H226-H318 | [Precautionary statements ]
P280-P305+P351+P338 | [Hazard Codes ]
Xi | [Risk Statements ]
41-36-10 | [Safety Statements ]
26-38 | [RIDADR ]
UN 1993 3/PG 3 | [WGK Germany ]
3 | [TSCA ]
Yes | [REACH Registrations]
Active | [HazardClass ]
3 | [HazardClass ]
IRRITANT | [PackingGroup ]
III | [HS Code ]
29142990 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Eye Dam. 1
Flam. Liq. 3 |
| Hazard Information | Back Directory | [Uses]
An interest in the boll weevil sex attractants prompted an investigation into alternative syntheses of the starting material, 3, 3-dimethylcyclohexanone. | [Synthesis Reference(s)]
The Journal of Organic Chemistry, 40, p. 3619, 1975 DOI: 10.1021/jo00912a040 |
|
| Company Name: |
J & K SCIENTIFIC LTD.
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| Telephone: |
18210857532 18210857532 |
| Website: |
https://www.jkchemical.com |
| Company Name: |
Alfa Aesar
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400-6106006 |
| Website: |
http://chemicals.thermofisher.cn |
| Company Name: |
Energy Chemical
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400-0056266 |
| Website: |
www.energy-chemical.com |
| Company Name: |
Jia Xing Isenchem Co.,Ltd
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0573-85285100 18627885956 |
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https://www.chemicalbook.com/ShowSupplierProductsList14265/0_EN.htm |
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