4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE

The 1,3-Cyclohexanedione,4,4-dimethyl-, with the CAS registry number 562-46-9, is also known as 4,4-Dimethyl-1,3-cyclohexanedione. It belongs to the product categories of C₇ to C₈; Carbonyl Compounds; Ketones. This chemical's molecular formula is C₈H₁₂O₂ and molecular weight is 140.18. What's more, its systematic name is 4,4-Dimethylcyclohexane-1,3-dione. 

Physical properties of 1,3-Cyclohexanedione,4,4-dimethyl- are: (1)ACD/LogP: 0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.24; (4)ACD/LogD (pH 7.4): -1.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.63; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 37.25 cm³; (15)Molar Volume: 137.8 cm³; (16)Polarizability: 14.76×10^-24 cm³; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 1.016 g/cm³; (19)Flash Point: 85.1 °C; (20)Enthalpy of Vaporization: 51.17 kJ/mol; (21)Boiling Point: 273.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00575 mmHg at 25°C.

Preparation: this chemical can be prepared by acrylic acid ethyl ester and 3-methyl-butan-2-one at the temperature of 25 °C. This reaction will need reagent t-BuOK and solvent tetrahydrofuran with the reaction time of 0.5 hour. The yield is about 85%.

Uses of 1,3-Cyclohexanedione,4,4-dimethyl-: it can be used to produce 7-chloro-10-hydroxy-2,2-dimethyl-3,4-dihydro-2H,10H-acridine-1,9-dione at the temperature of 80 °C. It will need reagent conc. HCl and solvent acetic acid. The yield is about 49%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(CCC(=O)CC1=O)C
(2)InChI: InChI=1S/C8H12O2/c1-8(2)4-3-6(9)5-7(8)10/h3-5H2,1-2H3
(3)InChIKey: PLGPBTCNKJQJHQ-UHFFFAOYSA-N