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6995-79-5

Basic Information
CAS No.: 6995-79-5
Name: TRANS-1,4-CYCLOHEXANEDIOL
Article Data: 34
Molecular Structure:
Molecular Structure of 6995-79-5 (TRANS-1,4-CYCLOHEXANEDIOL)
Formula: C6H12O2
Molecular Weight: 116.16
Synonyms: trans-1,4-Cyclohexanediol;trans-1,4-Dihydroxycyclohexane;trans-cyclohexane-1,4-diol;1,4-cyclohexanediol, trans-;
Density: 1.156 g/cm3
Melting Point: 141-142 °C
Boiling Point: 252.4 °C at 760 mmHg
Flash Point: 65.6 °C
PSA: 40.46000
LogP: 0.28220
Synthetic route
127074-29-7

trans-4-(benzyloxy)cyclohexanol

6995-79-5

cyclohexane-1,4-diol

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen In ethanol at 20℃; under 760.051 Torr; for 16h;95%
6289-83-4, 42742-00-7, 19843-75-5

1,4-diacetoxycyclohexane

6995-79-5

cyclohexane-1,4-diol

Conditions
ConditionsYield
With hydrogenchloride for 5h; Heating;88%
637-88-7

1,4-Cyclohexanedione

6995-79-5

cyclohexane-1,4-diol

Conditions
ConditionsYield
With 2,4-Dichlorophenoxyacetic acid; Caragana chamlagu; Sucrose In water at 25℃; for 336h; Microbiological reaction;53%
931-71-5

cis-1,4-cyclohexanediol

6995-79-5

cyclohexane-1,4-diol

Conditions
ConditionsYield
With mercury at 145℃;
With mercury at 150℃;
With sodium at 170℃;
41513-32-0

trans-2-cyclohexene-1,4-diol

6995-79-5

cyclohexane-1,4-diol

Conditions
ConditionsYield
With methanol; platinum Hydrogenation;
1165952-91-9

cyclohexa-1,3-diene

A

6995-79-5

cyclohexane-1,4-diol

B

931-71-5

cis-1,4-cyclohexanediol

Conditions
ConditionsYield
With oxygen Hydrierung des Reaktionsprodukts in Aethanol und Aether an Palladium/Kohle und anschliessend an Platin;
123-31-9

hydroquinone

A

6995-79-5

cyclohexane-1,4-diol

B

931-71-5

cis-1,4-cyclohexanediol

Conditions
ConditionsYield
With ethanol; nickel at 200℃; under 110326 Torr; Hydrogenation;
With methanol; nickel at 150℃; under 125036 Torr; Hydrogenation;
With nickel Hydrogenation;
637-88-7

1,4-Cyclohexanedione

A

556-48-9

1,4-Cyclohexanediol

B

6995-79-5

cyclohexane-1,4-diol

Conditions
ConditionsYield
With water; sodium hydrogencarbonate unter Durchleiten von CO2; cis-quinitol;
279-49-2

7-oxabicyclo(2.2.1)heptane

A

6995-79-5

cyclohexane-1,4-diol

B

931-71-5

cis-1,4-cyclohexanediol

C

822-67-3

Cyclohex-2-enol

D

822-66-2, 72137-22-5

3-cyclohexen-1-ol

Conditions
ConditionsYield
With perchloric acid at 24.9℃; Rate constant; Kinetics; Thermodynamic data; ΔH(excit.), ΔS(excit.); mechanism and solvent deuterium isotope effect in DClO4(D2O);
64-17-5

ethanol

123-31-9

hydroquinone

nickel

nickel

A

6995-79-5

cyclohexane-1,4-diol

B

931-71-5

cis-1,4-cyclohexanediol

Conditions
ConditionsYield
at 130℃; unter Druck.Hydrogenation;
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  • 6995-79-5  CAS NO.6995-79-5

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    6995-79-5 CAS NO.6995-79-5

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Specification

The trans-1,4-Cyclohexanediol, with the CAS registry number 6995-79-5, has the systematic name and IUPAC name of trans-cyclohexane-1,4-diol. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H12O2.

The characteristics of trans-1,4-Cyclohexanediol are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 21.34; (5)ACD/KOC (pH 7.4): 21.34; (6)#H bond acceptors: 2; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 40.46 Å2; (10)Index of Refraction: 1.526; (11)Molar Refractivity: 30.85 cm3; (12)Molar Volume: 100.4 cm3; (13)Polarizability: 12.23×10-24cm3; (14)Surface Tension: 40.7 dyne/cm; (15)Density: 1.156 g/cm3; (16)Flash Point: 65.6 °C; (17)Enthalpy of Vaporization: 56.9 kJ/mol; (18)Boiling Point: 252.4 °C at 760 mmHg; (19)Vapour Pressure: 0.00301 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@@H]1CC[C@@H](O)CC1
(2)InChI: InChI=1/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6-
(3)InChIKey: VKONPUDBRVKQLM-IZLXSQMJBS