5,5-DIMETHYL-1,3-DIOXAN-2-ONE

The 1,3-Dioxan-2-one,5,5-dimethyl-, with the CAS registry number 3592-12-9, is also known as Carbonic acid, cyclic 2,2-dimethyltrimethylene ester. It belongs to the product category of pharmacetical. This chemical's molecular formula is C₆H₁₀O₃ and molecular weight is 130.1418. What's more, both its IUPAC name and systematic name are the same which is 5,5-Dimethyl-1,3-dioxan-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 1.47; (6)ACD/BCF (pH 7.4): 1.47; (7)ACD/KOC (pH 5.5): 45.92; (8)ACD/KOC (pH 7.4): 45.92; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 35.53 Ų; (13)Index of Refraction: 1.417; (14)Molar Refractivity: 31.1 cm³; (15)Molar Volume: 123.4 cm³; (16)Polarizability: 12.33×10^-24 cm³; (17)Surface Tension: 27.5 dyne/cm; (18)Density: 1.054 g/cm³; (19)Flash Point: 114.5 °C; (20)Enthalpy of Vaporization: 46.82 kJ/mol; (21)Boiling Point: 231.5 °C at 760 mmHg; (22)Vapour Pressure: 0.062 mmHg at 25 °C.

Preparation of 1,3-Dioxan-2-one,5,5-dimethyl-: this chemical can be prepared by 2,2-Dimethyl-propane-1,3-diol and Carbonic acid diethyl ester. This reaction needs reagent KOH at the condition of heating for 1 hour. And the yield is 45%.

When you are dealing with this chemical, you should be very careful. You do not breathe dust, and you must avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1OCC(C)(C)CO1
(2) InChI: InChI=1/C6H10O3/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3
(3) InChIKey: JRFXQKZEGILCCO-UHFFFAOYAB