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CAS No.: | 100-49-2 |
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Name: | Cyclohexanemethanol |
Article Data: | 408 |
Molecular Structure: | |
Formula: | C7H14O |
Molecular Weight: | 114.188 |
Synonyms: | (Hydroxymethyl)cyclohexane;Cyclohexanecarbinol;Cyclohexylcarbinol;Cyclohexylmethylalcohol;NSC 5288; |
EINECS: | 202-857-8 |
Density: | 0.913 g/cm3 |
Melting Point: | -43oC |
Boiling Point: | 181.1 °C at 760 mmHg |
Flash Point: | 71.1 °C |
Appearance: | Colorless liquid |
Safety: | 23-24/25 |
PSA: | 20.23000 |
LogP: | 1.55900 |
Conditions | Yield |
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With hydrogen In water at 100℃; under 15001.5 Torr; for 1h; | 100% |
With hydrogen In water at 100℃; under 22502.3 Torr; for 3h; | 99% |
With hydrogen; tetra(n-butyl)ammonium hydrogensulfate; rhodium colloidal catalyst In water at 36℃; under 180018 Torr; for 62h; pH=7.5; Catalytic hydrogenation; | 73% |
Conditions | Yield |
---|---|
With sodium tetrahydroborate In methanol at 0 - 25℃; for 2h; | 100% |
With isopropyl alcohol; zirconium(IV) oxide for 6h; Heating; | 99% |
With isopropyl alcohol; zirconium(IV) oxide for 6h; Rate constant; Heating; | 99% |
Conditions | Yield |
---|---|
With hydrogen In water at 100℃; under 15001.5 Torr; for 1h; | 100% |
With hydrogen In water at 75℃; under 22502.3 Torr; for 10h; Autoclave; Sealed tube; Ionic liquid; chemoselective reaction; | 100% |
With hydrogen at 180℃; under 150015 Torr; for 10h; Conversion of starting material; | |
With hydrogen In water at 30℃; under 22502.3 Torr; for 1h; Autoclave; chemoselective reaction; | |
With hydrogen In water at 30℃; for 19h; Autoclave; |
Conditions | Yield |
---|---|
With samarium diiodide; hexanal; samarium(III) trifluoromethanesulfonate In tetrahydrofuran; methanol; potassium hydroxide at 20℃; for 0.075h; Reduction; | 99% |
With sodium tetrahydroborate; titanium tetrachloride In 1,2-dimethoxyethane for 14h; Ambient temperature; | 94% |
With hydrogen; Rh/Al2O3; molybdenum hexacarbonyl In 1,2-dimethoxyethane at 150℃; under 76000 Torr; for 16h; | 93% |
(tetrahydropyranoxymethyl)-cyclohexane
cyclohexylmethyl alcohol
Conditions | Yield |
---|---|
Nafion-H In methanol for 4h; | 99% |
Conditions | Yield |
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With hydrogen; Rh/Al2O3; molybdenum hexacarbonyl In 1,2-dimethoxyethane at 150℃; under 76000 Torr; for 16h; | 99% |
With hydrogen In hexane at 130℃; under 15001.5 Torr; for 18h; Molecular sieve; chemoselective reaction; | 72 %Chromat. |
With hydrogen In water at 220℃; under 37503.8 Torr; for 24h; Autoclave; | 94.6 %Chromat. |
Conditions | Yield |
---|---|
With methanol; potassium permanganate; trimethylsulphonium iodide at 25℃; under 760.051 Torr; chemoselective reaction; | 99% |
With ((N-((6-((di-tert-butylphosphino)methyl)pyridin-2-yl)methyl)-2-methylpropan-2-amine))CoCl2; potassium tert-butylate; hydrogen; sodium triethylborohydride In tetrahydrofuran at 130℃; under 37503.8 Torr; for 48h; Inert atmosphere; Autoclave; High pressure; | 51 %Chromat. |
With C21H35BrMnN2O2P; hydrogen; potassium hydride; 1,3,5-trimethyl-benzene In toluene at 100℃; under 15001.5 Torr; for 43h; Autoclave; Inert atmosphere; | 99 %Spectr. |
Conditions | Yield |
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With C66H102N4OP2Ru; hydrogen In toluene at 105℃; under 22502.3 Torr; for 20h; Inert atmosphere; Glovebox; | A n/a B 99% |
With C30H37ClN4ORu; hydrogen; sodium t-butanolate In toluene at 105℃; under 4500.45 Torr; for 20h; Glovebox; Sealed tube; Overall yield = 99 %; |
Conditions | Yield |
---|---|
With C66H102N4OP2Ru; hydrogen In toluene at 105℃; under 22502.3 Torr; for 20h; Inert atmosphere; Glovebox; | A n/a B 99% |
With C30H37ClN4ORu; hydrogen; sodium t-butanolate In toluene at 105℃; under 4500.45 Torr; for 20h; Glovebox; Sealed tube; Overall yield = >99 %; |
methyl cyclohex-1-ene-1-carboxylate
cyclohexylmethyl alcohol
Conditions | Yield |
---|---|
With C13H34BFeNOP2; hydrogen In tetrahydrofuran at 100℃; under 22502.3 Torr; for 18h; Autoclave; Inert atmosphere; | 98% |
With [bis({2‐[bis(propan‐2‐yl)phosphanyl]ethyl})amine](borohydride)(carbonyl)(hydride)iron(II); hydrogen In tetrahydrofuran at 120℃; under 22502.3 Torr; for 19h; Autoclave; | 85 %Chromat. |
Reported in EPA TSCA Inventory.
The Hexahydrobenzyl alcohol is an organic compound with the formula C7H14O. The IUPAC name of this chemical is cyclohexylmethanol. With the CAS registry number 100-49-2, it is also named as 1,2,3, 6-Tetrahydrobenzaldehyde. The product's category is Alcohol Aldehyde & Acid Series. Besides, it is a colorless liquid, which should be stored in a cool and ventilated place. It is an organic synthesis intermediate.
Physical properties about Hexahydrobenzyl alcohol are: (1)ACD/LogP: 1.87; (2)ACD/LogD (pH 5.5): 1.87; (3)ACD/LogD (pH 7.4): 1.87; (4)ACD/BCF (pH 5.5): 15.59; (5)ACD/BCF (pH 7.4): 15.59; (6)ACD/KOC (pH 5.5): 248.55; (7)ACD/KOC (pH 7.4): 248.55; (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: 1.454; (13)Molar Refractivity: 33.89 cm3; (14)Molar Volume: 125 cm3; (15)Polarizability: 13.43×10-24cm3; (16)Surface Tension: 33.7 dyne/cm; (17)Density: 0.913 g/cm3; (18)Flash Point: 71.1 °C; (19)Enthalpy of Vaporization: 48.58 kJ/mol; (20)Boiling Point: 181.1 °C at 760 mmHg; (21)Vapour Pressure: 0.254 mmHg at 25°C.
Preparation: this chemical can be prepared by cyclohexanecarbonyl chloride. This reaction is a kind of Reduction. It will need reagent Bu3SnH, Ph3P, catalyst InCl3 and solvent tetrahydrofuran. The reaction time is 2 hours with reaction temperature of 20 °C. The yield is about 62%.
Uses of Hexahydrobenzyl alcohol: it can be used to produce acetic acid cyclohexylmethyl ester at temperature of 25 - 30 °C. It will need reagent Woelm-200-N alumina with reaction time of 1 hour. The yield is about 85%.
You can still convert the following datas into molecular structure:
(1)SMILES: OCC1CCCCC1
(2)InChI: InChI=1/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
(3)InChIKey: VSSAZBXXNIABDN-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
(5)Std. InChIKey: VSSAZBXXNIABDN-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | National Technical Information Service. Vol. AD277-689, |