Name: 3-Methyl-3-pentanol
SKU: 77-74-7

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Basic Information

Molecular Structure:
CAS No.:	77-74-7
Name:	3-Methyl-3-pentanol

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

Synthetic route

: 96-14-0
3-methylpentane

: 77-74-7
3-methylpentan-3-ol

Conditions

Conditions	Yield
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;

: 88738-44-7
3-(2-Methoxy-ethoxymethoxy)-3-methyl-pentane

: 77-74-7
3-methylpentan-3-ol

Conditions

Conditions	Yield
With pyridinium p-toluenesulfonate In butanone for 8h; Heating;	99%

: 77-75-8
meparfynol

A: 918-85-4
3-hydroxy-3-methyl-1-pentene

B: 77-74-7
3-methylpentan-3-ol

Conditions

Conditions	Yield
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;

: 88750-58-7
3-(methoxymethoxy)-3-methylpentane

: 77-74-7
3-methylpentan-3-ol

Conditions

Conditions	Yield
With pyridinium p-toluenesulfonate In butanone for 3h; Heating;	96%

: 96-14-0
3-methylpentane

A: 77-74-7
3-methylpentan-3-ol

B: 565-61-7, 55156-16-6
3-methyl-pentan-2-one

Conditions

Conditions	Yield
With oxygen In dichloromethane at 25℃; under 760.051 Torr; for 2h;	A 90% B 7%

: 96-14-0
3-methylpentane

A: 77-74-7
3-methylpentan-3-ol

B: 815-57-6
3-Methyl-2,4-pentanedione

Conditions

Conditions	Yield
With iodosylbenzene In dichloromethane at 25℃; for 2h; Catalytic behavior; Reagent/catalyst; Inert atmosphere;	A 77% B 9%

: 96-14-0
3-methylpentane

A: 77-74-7
3-methylpentan-3-ol

B: 565-61-7, 55156-16-6
3-methyl-pentan-2-one

C: 815-57-6
3-Methyl-2,4-pentanedione

Conditions

Conditions	Yield
With iodosylbenzene In dichloromethane at 25℃; for 2h; Catalytic behavior; Solvent; Reagent/catalyst; Inert atmosphere;	A 61% B 7% C 28%

...Expand

: 96-14-0
3-methylpentane

A: 565-60-6
3-methylpentan-2-ol

B: 77-74-7
3-methylpentan-3-ol

C: 565-61-7, 55156-16-6
3-methyl-pentan-2-one

Conditions

Conditions	Yield
With iodosylbenzene In dichloromethane at 25℃; for 3h; Solvent; Inert atmosphere;	A 10% B 60% C 18%

...Expand

: 96-14-0
3-methylpentane

A: 565-60-6
3-methylpentan-2-ol

B: 589-35-5, 20281-83-8
3-methyl-1-pentanol

C: 77-74-7
3-methylpentan-3-ol

D: 565-61-7, 55156-16-6
3-methyl-pentan-2-one

Conditions

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%

...Expand

: 96-14-0
3-methylpentane

A: 77-74-7
3-methylpentan-3-ol

B epoxides, sec. and prim. alcohols, ketones: epoxides, sec. and prim. alcohols, ketones

Conditions

Conditions	Yield
With O(3P) Product distribution;	A 52% B n/a

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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%.

3-Pentanol, 3-methyl- can be prepared by 3-methyl-pentane at the temperature of 60 °C

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%.

3-Pentanol, 3-methyl- can be used to produce 2-(1-ethyl-1-methyl-propoxy)-tetrahydro-pyran at the ambient temperature

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)	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.

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Consensus Reports

Specification