Name: 3,3,5-Trimethylcyclohexanol
SKU: 116-02-9

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Basic Information

Molecular Structure:
CAS No.:	116-02-9
Name:	3,3,5-Trimethylcyclohexanol
Article Data:	54

Formula:	C₉H₁₈O
Molecular Weight:	142.241
Synonyms:	1-Methyl-3-dimethyl-cyclohexanol-5;Cyclohexanol, 3,3,5-trimethyl-;Cyclonol;NSC 4008;
EINECS:	204-122-7
Density:	0.879 g/cm³
Melting Point:	30-32 °C
Boiling Point:	187.655 °C at 760 mmHg
Flash Point:	73.201 °C
Solubility:	1.8 g/L (20 °C) in water
Appearance:	White crystalline mass
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	39-26
PSA:	20.23000
LogP:	2.19350

Synthetic route

: 873-94-9
dihydroisophorone

: 116-02-9
3,3,5-trimethylcyclohexanol

Conditions

Conditions	Yield
With zinc hydride In tetrahydrofuran for 24h; Ambient temperature;	100%
Stage #1: dihydroisophorone In diethyl ether for 12h; Stage #2: With sodium tetrahydroborate In diethyl ether; ethanol for 6h; Reagent/catalyst; Reflux;	97%
With magnesium; mercury dichloride In ethanol at 20℃; for 12h;	92%

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

A: 116-02-9
3,3,5-trimethylcyclohexanol

B: 873-94-9
dihydroisophorone

Conditions

Conditions	Yield
With NiCRASi In tetrahydrofuran at 45℃; for 0.75h;	A n/a B 88%
With hydrogen In tetrahydrofuran at 24.84℃; under 15001.5 Torr; for 2h; Reagent/catalyst; Solvent; Time;	A 26.5% B 72.5%
With potassium bis(trimethylsilyl)amide In tetrahydrofuran at 25℃; for 5h;	A 8.5 % Chromat. B 83.0 % Chromat.
With bis[1-butyl-2-(diphenylphosphanyl)-3-methylimidazolium]tetrachloridoruthenium(III) hexafluorophosphate; potassium tert-butylate; isopropyl alcohol at 100℃; for 2h; Inert atmosphere; Autoclave;
With hydrogen In hexane at 25℃; under 7500.75 Torr; for 16h; Reagent/catalyst; Autoclave;

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

A: 116-02-9
3,3,5-trimethylcyclohexanol

B: 33496-82-1
(R)-3,3,5-trimethylcyclohexanone

Conditions

Conditions	Yield
With (R)-((4,4’-bi-1,3-benzodioxole)-5,5’-diyl)bis(bis(3,5-di-t-butyl-4-methoxyphenyl))phosphine; bis(triphenylphosphane)copper(I) nitrate; hydrogen; sodium t-butanolate In isopropyl alcohol at 30℃; under 37503.8 Torr; for 18h; optical yield given as %ee; enantioselective reaction;	A n/a B 51%

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

: 116-02-9
3,3,5-trimethylcyclohexanol

Conditions

Conditions	Yield
With isopropyl alcohol; Ni(0) nanoparticles In tetrahydrofuran at 76℃; for 1h;	39%
With ethanol; sodium of Knoevenagel as 'trans-form' designated substance;
With diethyl ether; sodium of Knoevenagel as 'trans-form' designated substance;
With hydrogen In hexane at 25℃; under 7500.75 Torr; for 16h; Autoclave;	n/a
With 5%-palladium/activated carbon; water; aluminium at 50℃; for 1h; Temperature;	100 %Chromat.

: 14845-42-2
4,6-dimethylbicyclo<4.1.0>heptan-2-one

A: 116-02-9
3,3,5-trimethylcyclohexanol

B: 873-94-9
dihydroisophorone

Conditions

Conditions	Yield
With triethylamine In acetonitrile Irradiation;	A 15% B 10%
With triethylamine In acetonitrile for 5h; Mechanism; effect of lithium perchlorate;

: 873-94-9
dihydroisophorone

: 67-63-0
isopropyl alcohol

: 116-02-9
3,3,5-trimethylcyclohexanol

Conditions

Conditions	Yield
With potassium hydroxide for 4h; Ambient temperature;	8%
Mechanism; Product distribution; Irradiation;

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

A: 116-02-9
3,3,5-trimethylcyclohexanol

B: 56041-01-1
1.1'-Dioxy-3.3.5.3'.3'.5'-hexamethyl-dicyclohexyl-(1.1')

Conditions

Conditions	Yield
With diethyl ether; sodium

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

A: 470-99-5
isophorol

B: 116-02-9
3,3,5-trimethylcyclohexanol

Conditions

Conditions	Yield
With potassium tri-sec-butyl-borohydride In tetrahydrofuran at 0℃; for 1h;	A 84.6 % Chromat. B 5.8 % Chromat.
With potassium bis(trimethylsilyl)amide In tetrahydrofuran at -78℃; for 10h;	A 53.9 % Chromat. B 19.7 % Chromat.
With zinc-modified cyanobrohydride In diethyl ether for 6h; Ambient temperature; Yield given;

: 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one

A: 470-99-5
isophorol

B: 116-02-9
3,3,5-trimethylcyclohexanol

C: 873-94-9
dihydroisophorone

Conditions

Conditions	Yield
With Li(1+)*C12H28AlO3(1-) In tetrahydrofuran; hexane at -78℃; for 3h; Yield given. Yields of byproduct given;
With lithium aluminium tetrahydride; cryptand 211 In tetrahydrofuran for 2h; Ambient temperature; Yield given. Yields of byproduct given;
With sodium hydroxide; sodium tetrahydroborate In 1,4-dioxane; water at 24.9℃; Rate constant; regioselectivity of reduction investigated;

...Expand

: 64-19-7
acetic acid

: 873-94-9
dihydroisophorone

hydrogen: hydrogen

platinum: platinum

: 116-02-9
3,3,5-trimethylcyclohexanol

Conditions

Conditions	Yield
under 760 Torr;

...Expand

Raw Materials

78-59-1

124-38-9

873-94-9

67-63-0

60-29-7

64-19-7

Downstream Products

873-94-9

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

3,3,5-Trimethylcyclohexanol is an organic compound with the formula C₉H₁₈O, and its systematic name is the same with the product name. With the CAS registry number 116-02-9, it is also named as 1-Methyl-3-dimethylcyclohexanol-5. Its EINECS number is 204-122-7. In addition, the molecular weight is 142.24. Its classification code is Skin / Eye Irritant. This chemical is an intermediate of synthesis of cyclandelate, and it is also an intermediate of synthesis of new type plasticizer, lubricants, dinitrile, diamine and alcohol.

Physical properties of 3,3,5-Trimethylcyclohexanol are: (1)ACD/LogP: 2.734; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 70.43; (6)ACD/BCF (pH 7.4): 70.43; (7)ACD/KOC (pH 5.5): 731.53; (8)ACD/KOC (pH 7.4): 731.53; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.23 Å²; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 43.29 cm³; (15)Molar Volume: 161.847 cm³; (16)Polarizability: 17.162×10^-24cm³; (17)Surface Tension: 27.12 dyne/cm; (18)Density: 0.879 g/cm³; (19)Flash Point: 73.201 °C; (20)Enthalpy of Vaporization: 49.332 kJ/mol; (21)Boiling Point: 187.655 °C at 760 mmHg; (22)Vapour Pressure: 0.17 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,3,5-trimethyl-cyclohexanone at the ambient temperature. This reaction will need reagent ZnH₂ and solvent tetrahydrofuran with the reaction time of 24 hours. The yield is about 100%.

3,3,5-Trimethylcyclohexanol can be prepared by 3,3,5-trimethyl-cyclohexanone at the ambient temperature

Uses of 3,3,5-Trimethylcyclohexanol: it can be used to produce 5-oxo-pyrrolidine-2-carboxylic acid 3,3,5-trimethyl-cyclohexyl ester by heating. It will need reagent methanesulfonic acid and solvent toluene with the reaction time of 90 hours. The yield is about 82%.

3,3,5-Trimethylcyclohexanol can be used to produce 5-oxo-pyrrolidine-2-carboxylic acid 3,3,5-trimethyl-cyclohexyl ester by heating

When you are using this chemical, please be cautious about it as the following:
This chemcial is irritating to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: OC1CC(CC(C)(C)C1)C
(2)Std. InChI: InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
(3)Std. InChIKey: BRRVXFOKWJKTGG-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	2800mg/kg (2800mg/kg)		Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.
rat	LD50	oral	3250mg/kg (3250mg/kg)		Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.