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CAS No.: | 556-48-9 |
---|---|
Name: | 1,4-Cyclohexanediol |
Article Data: | 69 |
Molecular Structure: | |
Formula: | C6H12O2 |
Molecular Weight: | 116.16 |
Synonyms: | 1,4-Dihydroxycyclohexane;NSC 5651;Quinitol;1,4-Cyclohexanediol(Mixture of Cis and Trans);cyclohexane-1,4-diol; |
EINECS: | 209-126-2 |
Density: | 1.156 g/cm3 |
Melting Point: | 98-100 °C(lit.) |
Boiling Point: | 252.4 °C at 760 mmHg |
Flash Point: | 65.6 °C |
Solubility: | It is highly soluble in water. |
Appearance: | white to off-white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | Xi |
Safety: | 24/25 |
Transport Information: | UN 1325 |
PSA: | 40.46000 |
LogP: | 0.28220 |
Conditions | Yield |
---|---|
With hydrogen In water at 30℃; under 7500.75 Torr; for 7h; Autoclave; | 99.1% |
With hydrogen In water at 80℃; under 15001.5 Torr; for 6h; | 99% |
With potassium hydroxide; samarium diiodide In tetrahydrofuran; water for 0.05h; Ambient temperature; | 98% |
Conditions | Yield |
---|---|
With samarium diiodide; water In tetrahydrofuran at 20℃; | 99% |
With sodium tetrahydroborate; TiO(acac)2 In tetrahydrofuran for 0.17h; Heating; | 93% |
With sodium tetrahydroborate; Dowex1-x8 In tetrahydrofuran for 0.34h; Heating; | 90% |
Conditions | Yield |
---|---|
With hydrogen In n-heptane at 140℃; under 750.075 Torr; for 6h; Catalytic behavior; | A 99% B 99% |
(4-hydroxycyclohexyl) 4-methylbenzoate
1,4-Cyclohexanediol
Conditions | Yield |
---|---|
With methanol; samarium diiodide In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide Reflux; | 98% |
With methanol; N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran Inert atmosphere; Reflux; | 98% |
1,4-bis-trimethylsiloxycyclohexane
1,4-Cyclohexanediol
Conditions | Yield |
---|---|
With water; p-toluenesulfonyl chloride at 20℃; for 0.0833333h; | 91% |
With aminosulfonic acid; water at 20℃; for 4.5h; | 91% |
With water; boric acid at 20℃; for 24h; | 85% |
4-(4-methylbenzoyloxy)cyclohexyl 4-(trifluoromethyl)benzoate
1,4-Cyclohexanediol
Conditions | Yield |
---|---|
With tetrabutylammonium tetrafluoroborate In 1-methyl-pyrrolidin-2-one; isopropyl alcohol at 90℃; Electrochemical reaction; | 65% |
Conditions | Yield |
---|---|
In isopropyl alcohol | 53% |
4,4'-dihydroxydiphenyl ether
A
cyclohexane
B
1,4-Cyclohexanediol
C
cyclohexanol
Conditions | Yield |
---|---|
With isopropyl alcohol at 150℃; for 6h; Sealed tube; | A 10.5 %Chromat. B 8.4% C 76.2 %Chromat. |
Conditions | Yield |
---|---|
With water; sodium hydrogencarbonate unter Durchleiten von CO2; cis-quinitol; |
(1S,4R)-Cyclohex-2-ene-1,4-diol
A
4-hydroxy-2-cyclohexenone
B
1,4-Cyclohexanediol
C
4-hydroxycyclohexanone
Conditions | Yield |
---|---|
ruthenium In tetrahydrofuran at 65℃; for 15h; Yield given. Yields of byproduct given; | |
ruthenium In tetrahydrofuran at 60℃; for 15h; Yield given. Yields of byproduct given; |
The 1,4-Cyclohexanediol, with the CAS registry number 556-48-9 and EINECS registry number 209-126-2, has the systematic name of cyclohexane-1,4-diol. And the molecular formula of this chemical is C6H12O2. It is a kind of white to off-white crystalline powder, and belongs to the product categories of Aromatic alcohols and diols. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The physical properties of 1,4-Cyclohexanediol are as following: (1)ACD/LogP: -0.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.09; (4)ACD/LogD (pH 7.4): -0.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.34; (8)ACD/KOC (pH 7.4): 21.34; (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: 65.6 °C; (20)Enthalpy of Vaporization: 56.9 kJ/mol; (21)Boiling Point: 252.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00301 mmHg at 25°C.
Uses of 1,4-Cyclohexanediol: It can react with 3,4-dihydro-2H-pyran to produce 4-(2-Tetrahydropyranyloxy)-1-cyclohexanol. This reaction will need reagent PPTS, and the solvent tetrahydrofuran. The reaction time is 6 hours with ambient temperature, and the yield is about 93%.
You can still convert the following datas into molecular structure:
(1)SMILES: OC1CCC(O)CC1
(2)InChI: InChI=1/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2
(3)InChIKey: VKONPUDBRVKQLM-UHFFFAOYAF