2,2-Dimethylcyclohexane-1,3-dione

The 1,3-Cyclohexanedione, 2,2-dimethyl-, with the CAS registry number 562-13-0, is also known as 2,2-Dimethyl-1,3-cyclohexanedione. This chemical's molecular formula is C₈H₁₂O₂ and molecular weight is 140.18. What's more, its IUPAC name is called 2,2-Dimethylcyclohexane-1,3-dione.

Physical properties about 1,3-Cyclohexanedione, 2,2-dimethyl- are: (1)ACD/LogP: 0.147; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 28.65; (8)ACD/KOC (pH 7.4): 28.65; (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: 1.453; (14)Molar Refractivity: 37.253 cm³; (15)Molar Volume: 137.864 cm³; (16)Polarizability: 14.768×10^-24cm³; (17)Surface Tension: 31.823 dyne/cm; (18)Density: 1.017 g/cm³; (19)Flash Point: 85.101 °C; (20)Enthalpy of Vaporization: 47.038 kJ/mol; (21)Boiling Point: 233.663 °C at 760 mmHg; (22)Vapour Pressure: 0.055 mmHg at 25 °C.

Preparation of 1,3-Cyclohexanedione, 2,2-dimethyl-: this chemical can be prepared by iodomethane with 2-methyl-cyclohexane-1,3-dione. This reaction needs reagent t-BuOK and solvent 2-methyl-propan-2-ol at temperature of 60 °C. The reaction time is 4 days. The yield is 85 %.

Uses of 1,3-Cyclohexanedione, 2,2-dimethyl-: it is used to produce other chemicals. For example, it can react with 2,2-dimethyl-propane-1,3-diol to get 3,3,7,7,11,11-hexamethyl-1,5,9,13-tetraoxa-dispiro[5.1.5.3]hexadecane. The reaction occurs with reagent BF₃*Et₂O and solvent CH₂Cl₂. The yield is 74 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(C(=O)CCC1)(C)C
(2) InChI: InChI=1S/C8H12O2/c1-8(2)6(9)4-3-5-7(8)10/h3-5H2,1-2H3
(3) InChIKey: AOPBDTHQAIWWMI-UHFFFAOYSA-N