CAS No.100-49-2,Cyclohexanemethanol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	100-49-2
Name:	Cyclohexanemethanol
Article Data:	408

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

Synthetic route

: 100-51-6
benzyl alcohol

: 100-49-2
cyclohexylmethyl alcohol

Conditions

Conditions	Yield
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%

: 2043-61-0
cyclohexanecarbaldehyde

: 100-49-2
cyclohexylmethyl alcohol

Conditions

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%

: 100-52-7
benzaldehyde

: 100-49-2
cyclohexylmethyl alcohol

Conditions

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;

: 98-89-5
Cyclohexanecarboxylic acid

: 100-49-2
cyclohexylmethyl alcohol

Conditions

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%

: 88773-82-4
(tetrahydropyranoxymethyl)-cyclohexane

: 100-49-2
cyclohexylmethyl alcohol

Conditions

Conditions	Yield
Nafion-H In methanol for 4h;	99%

: 65-85-0
benzoic acid

: 100-49-2
cyclohexylmethyl alcohol

Conditions

Conditions	Yield
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.

: 937-55-3
cyclohexylmethyl acetate

: 100-49-2
cyclohexylmethyl alcohol

Conditions

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.

: 3289-28-9
ethyl cyclohexanecarboxylate

A: 64-17-5
ethanol

B: 100-49-2
cyclohexylmethyl alcohol

Conditions

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 %;

: 4630-82-4
methyl cyclohexylcarboxylate

A: 67-56-1
methanol

B: 100-49-2
cyclohexylmethyl alcohol

Conditions

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 %;

: 18448-47-0
methyl cyclohex-1-ene-1-carboxylate

: 100-49-2
cyclohexylmethyl alcohol

Conditions

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.

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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,