-
Name
1,3-Cyclohexanediol
- EINECS 207-979-5
- CAS No. 504-01-8
- Article Data31
- CAS DataBase
- Density 1.156 g/cm3
- Solubility Soluble in water.
- Melting Point 30 °C
- Formula C6H12O2
- Boiling Point 246.5 °C at 760 mmHg
- Molecular Weight 116.16
- Flash Point 123.9 °C
- Transport Information
- Appearance clear slightly yellow viscous liquid after melting
- Safety 24/25
- Risk Codes 36/37
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms 1,3-Cyclohexanediol
- PSA 40.46000
- LogP 0.28220
1,3-Cyclohexanediol Specification
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
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