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CAS No.: | 77-74-7 |
---|---|
Name: | 3-Methyl-3-pentanol |
Article Data: | 89 |
Molecular Structure: | |
Formula: | C6H14O |
Molecular Weight: | 102.177 |
Synonyms: | 1-Ethyl-1-methyl-1-propanol;2-Ethyl-2-butanol;3-Hydroxy-3-methylpentane;3-Methyl-3-pentanol;3-Methyl-3-pentyl alcohol;NSC 75837; |
EINECS: | 201-053-4 |
Density: | 0.816 g/cm3 |
Melting Point: | -38 °C(lit.) |
Boiling Point: | 122.4 °C at 760 mmHg |
Flash Point: | 46.1 °C |
Solubility: | slightly soluble in water |
Appearance: | Colorless, flammable liquid. |
Hazard Symbols: | Xn |
Risk Codes: | 10-22 |
Safety: | 24/25 |
Transport Information: | UN 1987 3/PG 3 |
PSA: | 20.23000 |
LogP: | 1.55740 |
Conditions | Yield |
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With oxygen In benzene at 60℃; under 760.051 Torr; for 1h; Catalytic behavior; Reagent/catalyst; Solvent; | 99% |
With 4-nitroperbenzoic acid In chloroform at 60℃; Rate constant; proportion of velocity of the hydroxylation of tert- and sec. C-H-bonds; | 84% |
With 4-nitroperbenzoic acid In chloroform at 60℃; | 84% |
With lithium aluminium tetrahydride; O(3P) Yield given. Multistep reaction; | |
With tris(μ-oxo)di[(1,4,7-trimethyl-1,4,7-triazanonane)manganese(IV)] hexafluorophosphate; dihydrogen peroxide; acetic acid In acetonitrile at 20℃; for 2h; Product distribution; Mechanism; bond selectivity; |
3-(2-Methoxy-ethoxymethoxy)-3-methyl-pentane
3-methylpentan-3-ol
Conditions | Yield |
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With pyridinium p-toluenesulfonate In butanone for 8h; Heating; | 99% |
Conditions | Yield |
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With hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760.051 Torr; for 0.0666667h; Product distribution; Kinetics; Further Variations:; Catalysts; reaction time; | A 97% B 3% |
With sodium hydroxide; copper bei der elektrolytischen Reduktion; | |
With quinoline; hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760.051 Torr; Kinetics; Product distribution; Further Variations:; Catalysts; Solvents; | |
With sodium bromate; acetic acid; hydrazine In water at 20 - 60℃; for 5h; | |
With hydrogen In toluene at 139.84℃; under 67506.8 Torr; Reagent/catalyst; Flow reactor; |
3-(methoxymethoxy)-3-methylpentane
3-methylpentan-3-ol
Conditions | Yield |
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With pyridinium p-toluenesulfonate In butanone for 3h; Heating; | 96% |
Conditions | Yield |
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With oxygen In dichloromethane at 25℃; under 760.051 Torr; for 2h; | A 90% B 7% |
Conditions | Yield |
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With iodosylbenzene In dichloromethane at 25℃; for 2h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; | A 77% B 9% |
3-methylpentane
A
3-methylpentan-3-ol
B
3-methyl-pentan-2-one
C
3-Methyl-2,4-pentanedione
Conditions | Yield |
---|---|
With iodosylbenzene In dichloromethane at 25℃; for 2h; Catalytic behavior; Solvent; Reagent/catalyst; Inert atmosphere; | A 61% B 7% C 28% |
3-methylpentane
A
3-methylpentan-2-ol
B
3-methylpentan-3-ol
C
3-methyl-pentan-2-one
Conditions | Yield |
---|---|
With iodosylbenzene In dichloromethane at 25℃; for 3h; Solvent; Inert atmosphere; | A 10% B 60% C 18% |
3-methylpentane
A
3-methylpentan-2-ol
B
3-methyl-1-pentanol
C
3-methylpentan-3-ol
D
3-methyl-pentan-2-one
Conditions | Yield |
---|---|
With iodosylbenzene In dichloromethane at 25℃; for 2h; Inert atmosphere; | A 14% B 12% C 57% D 13% |
With iodosylbenzene In dichloromethane at 25℃; for 2h; Inert atmosphere; | A 11% B 24% C 52% D 6% |
Conditions | Yield |
---|---|
With O(3P) Product distribution; | A 52% B n/a |
Reported in EPA TSCA Inventory.
The 3-Pentanol, 3-methyl-, with the CAS registry number 77-74-7, is also known as Diethylmetylcarbinol. Its EINECS number is 201-053-4. This chemical's molecular formula is C6H14O and molecular weight is 102.17. What's more, its systematic name is 3-methylpentan-3-ol. Its classification code is Drug / Therapeutic Agent. It is used as intermediate and solvent for organic synthesis. It should be sealed and stored at room temperature.
Physical properties of 3-Pentanol, 3-methyl- are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.22; (6)ACD/BCF (pH 7.4): 9.22; (7)ACD/KOC (pH 5.5): 170.7; (8)ACD/KOC (pH 7.4): 170.7; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.415; (14)Molar Refractivity: 31.34 cm3; (15)Molar Volume: 125.1 cm3; (16)Polarizability: 12.42×10-24cm3; (17)Surface Tension: 26 dyne/cm; (18)Density: 0.816 g/cm3; (19)Flash Point: 46.1 °C; (20)Enthalpy of Vaporization: 42 kJ/mol; (21)Boiling Point: 122.4 °C at 760 mmHg; (22)Vapour Pressure: 6.65 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-methyl-pentane at the temperature of 60 °C. This reaction will need reagent p-nitroperbenzoic acid and solvent CHCl3. The yield is about 84%.
Uses of 3-Pentanol, 3-methyl-: it can be used to produce 2-(1-ethyl-1-methyl-propoxy)-tetrahydro-pyran at the ambient temperature. It will need reagent TaCl5-SiO2 and solvent CH2Cl2 with the reaction time of 10 min. The yield is about 76%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. It is harmful if swallowed. When using it, you must avoid contact with eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)(CC)CC
(2)Std. InChI: InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
(3)Std. InChIKey: FRDAATYAJDYRNW-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | subcutaneous | 1100mg/kg (1100mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 5, Pg. 161, 1955. | |
mouse | LDLo | oral | 750mg/kg (750mg/kg) | "Narkoseversuche mit Hoheren Alkoholen und Stickstoffderivaten, Dissertation," Leube, F., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1931Vol. -, Pg. -, 1931. | |
rat | LD50 | oral | 710mg/kg (710mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 115, Pg. 230, 1955. |