2,2-DIMETHYL(2-TETRAHYDROFURYLIDENE)-1,3-DIOXANE-4,6-DIONE

The CAS registry number of 1,3-Dioxane-4,6-dione,5-(dihydro-2(3H)-furanylidene)-2,2-dimethyl- is 145122-43-6. The systematic name is 5-(dihydrofuran-2(3H)-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione. In addition, the molecular formula is C₁₀H₁₂O₅ and the molecular weight is 212.20. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: -0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.6; (8)ACD/KOC (pH 7.4): 8.6; (9)#H bond acceptors: 5; (10)Polar Surface Area: 61.83 Å²; (11)Index of Refraction: 1.513; (12)Molar Refractivity: 48.93 cm³; (13)Molar Volume: 162.6 cm³; (14)Polarizability: 19.39 ×10^-24cm³; (15)Surface Tension: 44.1 dyne/cm; (16)Density: 1.304 g/cm³; (17)Flash Point: 180.1 °C; (18)Enthalpy of Vaporization: 64.58 kJ/mol; (19)Boiling Point: 395.7 °C at 760 mmHg; (20)Vapour Pressure: 1.81E-06 mmHg at 25°C.

Preparation of 1,3-Dioxane-4,6-dione,5-(dihydro-2(3H)-furanylidene)-2,2-dimethyl-: it can be prepared by 5-(4'-Benzyloxy-1'-hydroxybutylidene)-2,2-dimethyl-1,3-dioxan-4,6-dione. This reaction will need reagent H₂, catalyst 5 percent Pd/C and solvent ethyl acetate. The reaction time is 19 hours at reaction pressure of 760 Pa with ambient temperature. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(OC(=O)/C1=C2/OCCC2)(C)C
(2)InChI: InChI=1/C10H12O5/c1-10(2)14-8(11)7(9(12)15-10)6-4-3-5-13-6/h3-5H2,1-2H3
(3)InChIKey: JSUMRUSDCOEXFQ-UHFFFAOYAG