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13491-79-7

Basic Information
CAS No.: 13491-79-7
Name: 2-TERT-BUTYLCYCLOHEXANOL
Article Data: 19
Molecular Structure:
Molecular Structure of 13491-79-7 (2-TERT-BUTYLCYCLOHEXANOL)
Formula: C10H20O
Molecular Weight: 156.268
Synonyms: Cyclohexanol,2-tert-butyl- (6CI,7CI,8CI);2-(1,1-Dimethylethyl)cyclohexanol;2-tert-Butylcyclohexanol;
EINECS: 236-806-6
Density: 0.92 g/cm3
Melting Point: 43-46 °C(lit.)
Boiling Point: 206.9 °C at 760 mmHg
Flash Point: 79.4 °C
Appearance: white crystalline flakes and powder
Safety: 24/25
PSA: 20.23000
LogP: 2.58360
Synthetic route
2-tert-butylcyclohexanone

2-tert-butylcyclohexanone

13491-79-7

2-tert-butylcyclohexan-1-ol

Conditions
ConditionsYield
With aluminum oxide; sodium tetrahydroborate In hexane at 40℃; for 3h;100%
With sodium tetrahydroborate; silica gel In hexane at 40℃; for 5h;96%
With hydrogenchloride; isopropyl alcohol; nickel for 33.05h; Heating;75%
With tetrabutylammonium borohydride In various solvent(s) at 25℃; Reduction;
88-18-6

2-tert-Butylphenol

13491-79-7

2-tert-butylcyclohexan-1-ol

Conditions
ConditionsYield
With hydrogen In water at 40℃; under 7500.75 Torr; for 6h; Autoclave;99.2%
With nickel(II) oxide; hydrogen; palladium In hexane at 100℃; under 22502.3 Torr; for 8h;92%
With 5%-palladium/activated carbon; hydrogen at 90 - 100℃; under 15001.5 Torr;

(2-tert-butyl-cyclohexyloxy)-trimethyl-silane

13491-79-7

2-tert-butylcyclohexan-1-ol

Conditions
ConditionsYield
With ammonium chloride In water; acetonitrile at 80℃; for 1h;85%

cis-2-tert-butylcyclohexyl vinyl ether

A

13491-79-7

2-tert-butylcyclohexan-1-ol

B

(R,R)-2-tert-butylcyclohexyl vinyl ether

C

(S,S)-2-tert-butylcyclohexyl vinyl ether

Conditions
ConditionsYield
With water; C2H3O2(1-)*C36H53CoN2O2(1+) In methanol at 20℃; for 11h; Product distribution / selectivity;A 77%
B n/a
C n/a
With water; [(S,S)-N,N’-bis(3,5-di-tertbutylsalicylidene)-1,2-cyclohexanediaminato(2-)]cobalt(II) In methanol at 20℃; for 140h; Product distribution / selectivity;A 75%
B n/a
C n/a
With water; C6H3N2O5(1-)*C36H53CoN2O2(1+) In methanol at 20℃; for 10h; Product distribution / selectivity;A 73%
B n/a
C n/a
With water; C2H3O2(1-)*C36H53CoN2O2(1+) In methanol at -10℃; for 103h; Product distribution / selectivity;A 68%
B n/a
C n/a
With water; C6H3N2O5(1-)*C36H53CoN2O2(1+) In methanol at -10℃; for 77h; Product distribution / selectivity;A 62%
B n/a
C n/a
75-65-0

tert-butyl alcohol

110-83-8

cyclohexene

A

931-17-9

1,2-Cyclohexanediol

B

13491-79-7

2-tert-butylcyclohexan-1-ol

Conditions
ConditionsYield
With N,N,N,N,N,N-hexamethylphosphoric triamide; dihydrogen peroxide; methyltrioxorhenium(VII) In water Product distribution; Ambient temperature; without HMPA as well;
13491-79-7

2-tert-butylcyclohexan-1-ol

1728-46-7

2-tert-butylcyclohexanone

Conditions
ConditionsYield
With chromium(VI) oxide; aluminum oxide In hexane at 39.9℃; for 15h;95%
With water; fluorine; acetonitrile In chloroform at -10 - 0℃; for 3.5h;90%
With cerium(III) sulfate; barium bromate In water; acetonitrile for 7h; Heating;90%
13491-79-7

2-tert-butylcyclohexan-1-ol

116625-41-3

6-t-butyl-2,2,6-trichlorocyclohexanone

Conditions
ConditionsYield
With chlorine In N,N-dimethyl-formamide at 55 - 70℃; for 2.33333h;93%
13491-79-7

2-tert-butylcyclohexan-1-ol

3419-66-7

1-tert-butyl-1-cyclohexene

Conditions
ConditionsYield
With triphenylphosphine dibromide 1:1 addition complex In N,N-dimethyl-formamide at 30℃; for 1h;90%
With phosphoric acid
462-95-3

formaldehyde diethyl acetal

13491-79-7

2-tert-butylcyclohexan-1-ol

80390-89-2

1-tert-Butyl-2-ethoxymethoxy-cyclohexane

Conditions
ConditionsYield
montmorillonite Heating;78%
13491-79-7

2-tert-butylcyclohexan-1-ol

C22H38O5

Conditions
ConditionsYield
In toluene78%
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Specification

The Cyclohexanol,2-(1,1-dimethylethyl)- is an organic compound with the formula C10H20O. The IUPAC name of this chemical is 2-tert-butylcyclohexan-1-ol. With the CAS registry number 13491-79-7, it is also named as 1-Methyl-4-isopropyl cyclohexan-3-ol. The product's categories are Pharmaceutical Raw Materials; C9 to C30; Oxygen Compounds; Alcohols. Besides, it is a white crystalline flakes and powder, which should be stored in a closed cool and dry place.

Physical properties about Cyclohexanol,2-(1,1-dimethylethyl)- are: (1)ACD/LogP: 3.06; (2)ACD/LogD (pH 5.5): 3.06; (3)ACD/LogD (pH 7.4): 3.06; (4)ACD/BCF (pH 5.5): 124.86; (5)ACD/BCF (pH 7.4): 124.86; (6)ACD/KOC (pH 5.5): 1102.1; (7)ACD/KOC (pH 7.4): 1102.1; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.471; (13)Molar Refractivity: 47.45 cm3; (14)Molar Volume: 169.6 cm3; (15)Polarizability: 18.81×10-24cm3; (16)Surface Tension: 34.1 dyne/cm; (17)Density: 0.92 g/cm3; (18)Flash Point: 79.4 °C; (19)Enthalpy of Vaporization: 51.55 kJ/mol; (20)Boiling Point: 206.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0543 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,2-epoxy-cyclohexane and cyclohexanol. This reaction will need reagent BF3 and solvent diethyl ether. The reaction time is 60 min with reaction temperature of -78 - -50 °C. The yield is about 78%.

Uses of Cyclohexanol,2-(1,1-dimethylethyl)-: it can be used to produce (+-)-trans-1-acetoxy-2-tert-butyl-cyclohexane. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: OC1CCCCC1C(C)(C)C
(2)InChI: InChI=1/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3
(3)InChIKey: DLTWBMHADAJAAZ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3
(5)Std. InChIKey: DLTWBMHADAJAAZ-UHFFFAOYSA-N