4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE
- Product Name
- 4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE
- CAS No.
- 562-46-9
- Chemical Name
- 4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE
- Synonyms
- 1,3-Cyclohexanedione, 4,4-dimethyl-;4,4-Dimrthyl-1,3-cyclohexanedione;4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE;4,4-DIMETHYL-CYCLOHEXANE-1,3-DIONE;4,4-Dimethyl-1,3-cyclohexanedione>4,4-Dimethyl-1,3-cyclohexanedione 98%;4,4-Dimethyl-1,3-cyclohexanedione,98%;4,4-Dimethyl-1,3-cyclohexanedione, GC 98%
- CBNumber
- CB5404377
- Molecular Formula
- C8H12O2
- Formula Weight
- 140.18
- MOL File
- 562-46-9.mol
4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE Property
- Melting point:
- 103-105 °C (lit.)
- Boiling point:
- 130 °C/7 mmHg (lit.)
- Density
- 1.0373 (rough estimate)
- refractive index
- 1.4960 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Needles
- pka
- 5.33±0.40(Predicted)
- color
- White
Safety
- WGK Germany
- 3
- HS Code
- 29142900
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H302Harmful if swallowed
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- 341258
- Product name
- 4,4-Dimethyl-1,3-cyclohexanedione
- Purity
- 98%
- Packaging
- 5g
- Price
- $69.5
- Updated
- 2025/07/31
- Product number
- D2681
- Product name
- 4,4-Dimethyl-1,3-cyclohexanedione
- Purity
- >97.0%(GC)
- Packaging
- 5g
- Price
- $112
- Updated
- 2025/07/31
- Product number
- D477983
- Product name
- 4,4-Dimethyl-1,3-cyclohexanedione
- Packaging
- 50mg
- Price
- $45
- Updated
- 2021/12/16
- Product number
- Z3773
- Product name
- 4,4-Dimethyl-1,3-cyclohexanedione
- Packaging
- 5g
- Price
- $45
- Updated
- 2021/12/16
- Product number
- FD03374
- Product name
- 4,4-Dimethyl-1,3-cyclohexanedione
- Packaging
- 2g
- Price
- $50
- Updated
- 2021/12/16
4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE Chemical Properties,Usage,Production
Chemical Properties
White needles
Uses
4,4-Dimethyl-1,3-cyclohexanedione was employed in the synthesis of series of 4-aryl-6,6-dimethyl-1,2,3,4,5,6,7,8- octahydroquinazoline-2,5-diones via Biginelli reaction.
General Description
Standard molar enthalpy of formation of 4,4-dimethyl-1,3-cyclohexanedione in the gaseous state at 298.15K has been determined.
Synthesis
563-80-4
140-88-5
562-46-9
Step i: Synthesis of 4,4-dimethyl-1,3-cyclohexanedione To a 100 mL round bottom flask was added 3-methyl-2-butanone (5.0 g, 58.05 mmol), potassium tert-butanol (13.0 g, 116.1 mmol) and tetrahydrofuran (50 mL). The reaction mixture was cooled to 0 °C. Ethyl acrylate (5.8 g, 58.05 mmol) was slowly added dropwise at 0 °C. After the dropwise addition, the reaction mixture was stirred at room temperature for 20 minutes. Upon completion of the reaction, the reaction was quenched with saturated aqueous ammonium chloride solution and extracted with ethyl acetate (3 × 20 mL). The organic phases were combined, washed with saturated brine and dried over anhydrous sodium sulfate. The solvent was removed by concentration under reduced pressure to give the crude product. The crude product was purified by column chromatography (silica gel 60-120 mesh, eluent: hexane solution of 50% ethyl acetate) to afford 4,4-dimethyl-1,3-cyclohexanedione (4.0 g, 49.2% yield). NMR (300 MHz, CDCl3): δ 3.28 (s, 2H), 2.64 (t, 2H), 1.87 (t, 2H), 1.22 (s, 6H); LC-MS: 141.0 [M + H]+.
References
[1] Journal of Organic Chemistry, 2001, vol. 66, # 24, p. 8000 - 8009
[2] Patent: WO2015/101928, 2015, A1. Location in patent: Page/Page column 104; 105
[3] Patent: WO2015/83130, 2015, A1. Location in patent: Page/Page column 30
[4] Journal of the American Chemical Society, 1968, vol. 90, p. 4085 - 4088
[5] European Journal of Organic Chemistry, 2012, # 4, p. 673 - 677
4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE Preparation Products And Raw materials
Raw materials
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