1,3-Propanediol,2-methyl- (2163-42-0)

The 2-Methyl-1,3-propanediol, with the cas registry number 2163-42-0 and EINECS registry number 412-350-5, has the systematic name and IUPAC name of 2-methylpropane-1,3-diol. It belongs to the following product categories: Alcohols; Monomers; Polymer Science. And the molecular formula of the chemical is C₄H₁₀O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.69; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.01; (8)ACD/KOC (pH 7.4): 10.01; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 23.6 cm³; (15)Molar Volume: 89.9 cm³; (16)Polarizability: 9.35×10^-24cm³; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.001 g/cm³; (19)Flash Point: 102.5 °C; (20)Enthalpy of Vaporization: 53.21 kJ/mol; (21)Boiling Point: 221.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0225 mmHg at 25°C.

Preparation of 2-Methyl-1,3-propanediol: This chemical can be prepared by methylmalonic acid diethyl ester. The reaction will need reagent LiAlH₄, and the menstruum diethyl ether. The reaction time is 3 hours with heating, and the yield is about 85%. 

Uses of 2-Methyl-1,3-propanediol: It can react with acetic acid anhydride to produce 1,3-diacetoxy-2-methyl-propane. This reaction will need reagent pyridine, and the yield is about 100%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCC(C)CO
(2)InChI: InChI=1/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
(3)InChIKey: QWGRWMMWNDWRQN-UHFFFAOYAI