2-N-BUTYLPROPANE-1,3-DIOL

The 2-Butylpropane-1,3-diol, with its CAS registry number 2612-26-2, has the chemical formula of C₇H₁₆O₂. And its product categories are including Propanes.

The characteristics of 2-Butylpropane-1,3-diol are as below: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.85; (6)ACD/BCF (pH 7.4): 2.85; (7)ACD/KOC (pH 5.5): 73.7; (8)ACD/KOC (pH 7.4): 73.7; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 18.46; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 37.5 cm³; (15)Molar Volume: 139.4 cm³; (16)Polarizability: 14.86×10^-24 cm³; (17)Surface Tension: 35.9 dyne/cm; (18)Density: 0.947 g/cm³; (19)Flash Point: 112.3 °C; (20)Enthalpy of Vaporization: 55.76 kJ/mol; (21)Boiling Point: 242.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00564 mmHg at 25°C; (23)Exact Mass: 132.11503; (24)MonoIsotopic Mass: 132.11503; (25)Topological Polar Surface Area: 40.5; (26)Heavy Atom Count: 9; (27)Complexity: 50.9.

Use of this chemical: 2-Butylpropane-1,3-diol could react to produce 1-bromo-2-bromomethyl-hexane. This reaction could happen in the presence of the reagent of HBr, H₂SO₄ at 95 - 100 ℃.

Production method of this chemical: butylmalonic acid diethyl ester could react to produce 2-Butylpropane-1,3-diol. This reaction could happen in the presence of the reagent of LAH.

When you are dealing with this chemical, you should be careful. If in contact with skin or if swallowed, this chemical will be very harmful to our body. And it may cause lung damage if swallowed. Due to the above hazard information, you should wear suitable protective clothing. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCC(CO)CO
(2)InChI: InChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3
(3)InChIKey: SIMYRXPCIUXDGR-UHFFFAOYSA-N