1,3-Cyclohexanediol

The 1,3-Cyclohexanediol, with the CAS registry number 504-01-8 and EINECS registry number 207-979-5, has the systematic name and IUPAC name of cyclohexane-1,3-diol. It is a kind of clear slightly yellow viscous liquid after melting, and the molecular formula of the chemical is C₆H₁₂O₂. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of 1,3-Cyclohexanediol are as followings: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.29; (4)ACD/LogD (pH 7.4): -0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.54; (8)ACD/KOC (pH 7.4): 16.54; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 30.85 cm³; (15)Molar Volume: 100.4 cm³; (16)Polarizability: 12.23×10^-24cm³; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.156 g/cm³; (19)Flash Point: 123.9 °C; (20)Enthalpy of Vaporization: 56.19 kJ/mol; (21)Boiling Point: 246.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00445 mmHg at 25°C. 

Uses of 1,3-Cyclohexanediol: It can react with formaldehyde to produce 2,4-dioxabicyclo[3.3.1]nonane. This reaction will need reagent p-TsOH, and the menstruum benzene and ethanol. The reaction time is 1.5 hours with heating, and the yield is about 40%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC1CCCC(O)C1
(2)InChI: InChI=1/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2
(3)InChIKey: RLMGYIOTPQVQJR-UHFFFAOYAU