1,4-Dioxane-2,5-diol,2,3,5,6-tetramethyl- (23147-57-1)

The 3-Hydroxy-2-butanone dimer, with the CAS registry number 23147-57-1 and EINECS registry number 245-457-9, has the systematic name and IUPAC name of 2,3,5,6-tetramethyl-1,4-dioxane-2,5-diol. It is a kind of highly flammable chemical, so you should keep away from sources of ignition, and no smoking. What's more, it belongs to the product category of Ring Systems. And the molecular formula of the chemical is C₈H₁₆O₄.

The characteristics of 3-Hydroxy-2-butanone dimer are as followings: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.31; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.85; (6)ACD/BCF (pH 7.4): 5.85; (7)ACD/KOC (pH 5.5): 123.31; (8)ACD/KOC (pH 7.4): 123.31; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 36.92 Å²; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 43.48 cm³; (15)Molar Volume: 159.3 cm³; (16)Polarizability: 17.23×10^-24cm³; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 1.105 g/cm³; (19)Flash Point: 122.9 °C; (20)Enthalpy of Vaporization: 60.17 kJ/mol; (21)Boiling Point: 279.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000479 mmHg at 25°C.

Preparation of 3-Hydroxy-2-butanone dimer: This chemical can be prepared by 2,5-dihydroxy-2,3,5,6-tetramethyl-1,4-dioxane and phenylmethanol. The reaction will need reagent conc. HCl, and the menstruum toluene. The reaction time is 45 minutes with heating, and the yield is about 59%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC1(OC(C(OC1C)(O)C)C)C
(2)InChI: InChI=1/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3
(3)InChIKey: DFMGATPNJMFDCR-UHFFFAOYAA