Cyclohexanol,2-(1,1-dimethylethyl)- supplier

Name
2-TERT-BUTYLCYCLOHEXANOL
EINECS 236-806-6
CAS No. 13491-79-7
Article Data19
CAS DataBase
Density 0.92 g/cm³
Solubility
Melting Point 43-46 °C(lit.)
Formula C₁₀H₂₀O
Boiling Point 206.9 °C at 760 mmHg
Molecular Weight 156.268
Flash Point 79.4 °C
Transport Information
Appearance white crystalline flakes and powder
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Cyclohexanol,2-tert-butyl- (6CI,7CI,8CI);2-(1,1-Dimethylethyl)cyclohexanol;2-tert-Butylcyclohexanol;
PSA 20.23000
LogP 2.58360

Synthetic route

2-tert-butylcyclohexanone: 2-tert-butylcyclohexanone

: 13491-79-7
2-tert-butylcyclohexan-1-ol

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

...Expand

: 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

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

...Expand

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: 1728-46-7
2-tert-butylcyclohexanone

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
montmorillonite Heating;	78%

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: C22H38O5

Conditions

Conditions	Yield
In toluene	78%

: 79-20-9
acetic acid methyl ester

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: 88-41-5
2-(1,1-dimethylethyl)cyclohexyl ethanoate

Conditions

Conditions	Yield
With 1,3-dicyclohexylimidazol-2-ylidene at 25℃; for 72h;	9%

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: 141-78-6
ethyl acetate

: 88-41-5
2-(1,1-dimethylethyl)cyclohexyl ethanoate

Conditions

Conditions	Yield
With 1,3-dicyclohexylimidazol-2-ylidene at 25℃; for 72h;	5%

: 13491-79-7
2-tert-butylcyclohexan-1-ol

A: 3419-66-7
1-tert-butyl-1-cyclohexene

B: 77242-41-2
(3S)-(+)-3-tert-butylcyclohexene

Conditions

Conditions	Yield
With phosphoric acid Yield given. Yields of byproduct given;

: 13491-79-7
2-tert-butylcyclohexan-1-ol

A: 1-tert-butyl-2-chloro-cyclohexane

B: 3419-66-7
1-tert-butyl-1-cyclohexene

Conditions

Conditions	Yield
With trichloroacetamide; triphenylphosphine In dichloromethane at 30℃; for 0.25h;

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: 116625-43-5
1-t-butyl-3,3-dichloro-2-methoxy-1,2-epoxycyclohexane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 93 percent / chlorine gas / dimethylformamide / 2.33 h / 55 - 70 °C 2: methanol / 20 h View Scheme

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: 1-(2-tert-butylcyclohexyloxy)-2-propanol

Conditions

Conditions	Yield
In tetrahydrofuran; mineral oil

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: (+/-) (1R,2R,6S) 1-(1,1-dimethylethyl)-7-oxabicyclo[4.1.0]heptan-2-ol

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; bis(acetylacetonate)oxidovanadium(IV) In decane; dichloromethane at 0℃; Inert atmosphere;

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: C10H21O2P

: C10H21O2P

Conditions

Conditions	Yield
With tetraphenoxysilane; hypophosphorous acid In acetonitrile for 2h; Inert atmosphere; Reflux;

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: 108-24-7
acetic anhydride

: 88-41-5
2-(1,1-dimethylethyl)cyclohexyl ethanoate

Conditions

Conditions	Yield
With toluene-4-sulfonic acid at 100 - 110℃;	110.9 g

: 13491-79-7
2-tert-butylcyclohexan-1-ol

: 105-58-8
Diethyl carbonate

: 67801-64-3
carbonic acid 2-tert-butyl-cyclohexyl ester ethyl ester

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; sodium hydroxide at 100 - 110℃;	120.6 g

Cyclohexanol,2-(1,1-dimethylethyl)- 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

Product Name

2-TERT-BUTYLCYCLOHEXANOL

Synthetic route

Cyclohexanol,2-(1,1-dimethylethyl)- Specification

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