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CAS No.: | 504-01-8 |
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Name: | 1,3-Cyclohexanediol |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C6H12O2 |
Molecular Weight: | 116.16 |
Synonyms: | 1,3-Cyclohexanediol |
EINECS: | 207-979-5 |
Density: | 1.156 g/cm3 |
Melting Point: | 30 °C |
Boiling Point: | 246.5 °C at 760 mmHg |
Flash Point: | 123.9 °C |
Solubility: | Soluble in water. |
Appearance: | clear slightly yellow viscous liquid after melting |
Hazard Symbols: | Xi |
Risk Codes: | 36/37 |
Safety: | 24/25 |
PSA: | 40.46000 |
LogP: | 0.28220 |
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