5,5-DIMETHYL-1,3-DIOXANE

The 1,3-Dioxane,5,5-dimethyl-, with the CAS registry number 872-98-0, is also known as 5,5-Dimethyl-m-dioxane. Its EINECS number is: 212-834-4. This chemical's molecular formula is C₆H₁₂O₂ and molecular weight is 116.16. What's more, its systematic name is 5,5-dimethyl-1,3-dioxane.

Physical properties of 1,3-Dioxane,5,5-dimethyl- are: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.65; (6)ACD/BCF (pH 7.4): 1.65; (7)ACD/KOC (pH 5.5): 49.85; (8)ACD/KOC (pH 7.4): 49.85; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.402; (14)Molar Refractivity: 30.97 cm³; (15)Molar Volume: 126.9 cm³; (16)Polarizability: 12.28×10^-24 cm³; (17)Surface Tension: 28.1 dyne/cm; (18)Density: 0.914 g/cm³; (19)Flash Point: 23.8 °C; (20)Enthalpy of Vaporization: 33.92 kJ/mol; (21)Boiling Point: 115.5 °C at 760 mmHg; (22)Vapour Pressure: 22.6 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-propane-1,3-diol and formaldehyde by heating. This reaction will need reagent H₂SO₄ conc and solvent H₂O. The yield is about 84%.

Uses of 1,3-Dioxane,5,5-dimethyl-: it can be used to produce 1-methoxy-2,2-dimethyl-3-(triethylsiloxy)-propane at the temperature of 80-100 °C. It will need catalyst colloidal nickel with the reaction time of 1 hour. The yield is about 98%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O1CC(C)(C)COC1
(2)InChI: InChI=1/C6H12O2/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3
(3)InChIKey: QDCJIPFNVBDLRH-UHFFFAOYAS