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Name |
1,3-Dioxane,5,5-dimethyl- |
EINECS | 212-834-4 |
CAS No. | 872-98-0 | Density | 0.914 g/cm3 |
PSA | 18.46000 | LogP | 1.01690 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H12O2 | Boiling Point | 115.5 °C at 760 mmHg |
Molecular Weight | 116.16 | Flash Point | 23.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | R11 | |
Molecular Structure | Hazard Symbols | R11:Highly flammable.; | |
Synonyms |
m-Dioxane,5,5-dimethyl- (6CI,7CI,8CI);5,5-Dimethyl-1,3-dioxane;5,5-Dimethyl-m-dioxane;NSC 139437; |
Article Data | 13 |
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