4-METHYL-1,3-DIOXANE

The 1,3-Dioxane, 4-methyl- is an organic compound with the formula C₅H₁₀O₂. The systematic name of this chemical is 4-methyl-1,3-dioxane. With the CAS registry number 1120-97-4, it is also named as 1,3-Butanediol Formal. The product's categories are Dioxanes; Dioxanes & Dioxolanes. Besides, it is clear colorless liquid, which should be stored in a closed cool and dry place.

Physical properties about 1,3-Dioxane, 4-methyl- are: (1)ACD/LogP: 0.05; (2)ACD/LogD (pH 5.5): 0.05; (3)ACD/LogD (pH 7.4): 0.05; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 25.32; (7)ACD/KOC (pH 7.4): 25.32; (8)#H bond acceptors: 2; (9)Polar Surface Area: 18.46 Å²; (10)Index of Refraction: 1.4; (11)Molar Refractivity: 26.36 cm³; (12)Molar Volume: 108.5 cm³; (13)Polarizability: 10.45×10^-24cm³; (14)Surface Tension: 27.5 dyne/cm; (15)Density: 0.941 g/cm³; (16)Flash Point: 22.2 °C; (17)Enthalpy of Vaporization: 33.79 kJ/mol; (18)Boiling Point: 114 °C at 760 mmHg; (19)Vapour Pressure: 24 mmHg at 25°C.

Preparation: this chemical can be prepared by formaldehyde and butane-1,3-diol. This reaction will need reagent H₂SO₄ conc. and solvent H₂O. The yield is about 81%.

Uses of 1,3-Dioxane, 4-methyl-: it can be used to produce 1-acetoxy-3-(chloromethoxy)butane. It will need reagent ZnCl₂ and solvent pentane with reaction time of 1 hour. The yield is about 86%.

When you are using this chemical, please be cautious about it as the following:
It is flammable. Please keep away from sources of ignition. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O1CCC(OC1)C
(2)InChI: InChI=1/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3
(3)InChIKey: INCCMBMMWVKEGJ-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3
(5)Std. InChIKey: INCCMBMMWVKEGJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LC50	inhalation	47gm/m3/2H (47000mg/m3)		"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 811, 1986.