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Cas Database |
| Name |
3-Methyl-3-methoxybutanol |
EINECS | 260-252-4 |
| CAS No. | 56539-66-3 | Density | 0.898 g/cm3 |
| PSA | 29.46000 | LogP | 0.79380 |
| Solubility | Soluble in water. | Melting Point |
-50 °C |
| Formula | C6H14O2 | Boiling Point | 164.2 °C at 760 mmHg |
| Molecular Weight | 118.176 | Flash Point | 51.6 °C |
| Transport Information | N/A | Appearance | clear colourless liquid |
| Safety | 23-24/25-36/37/39-26 | Risk Codes | 36 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
3-Methoxy-3-methyl-1-butanol;3-Methoxy-3-methyl-1-butyl alcohol;3-Methoxy-3-methylbutan-1-ol;3-Methoxy-3-methylbutanol;3-Methyl-3-(methyloxy)butan-1-ol;3-Methyl-3-methoxy-1-butanol;3-Methyl-3-methoxy-1-hydroxybutane;3-Methyl-3-methoxybutanol;Solfit;Solfit S 110; |
Article Data | 7 |
3-Methyl-3-methoxybutanol Synthetic route
- 766-15-4
4,4-dimethyl-1,3-dioxane
- 56539-66-3
solfit
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In benzene for 2h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| With sodium iodide at 40 - 50℃; Green chemistry; | 51% |
| With Na34[{MoVI6O21(H2O)6}12{(MoV2O4)30(OAc)22(H2O)16}] In water-d2 at 65℃; for 65h; |
| Conditions | Yield |
|---|---|
| With sulfuric acid | |
| With sulfuric acid at 40 - 90℃; |
| Conditions | Yield |
|---|---|
| With porous sulfonic acid type strongly acidic ion exchange resin In methanol at 55℃; for 1h; |
- 56539-66-3
solfit
- 98-59-9
p-toluenesulfonyl chloride
- 869370-01-4
3-methoxy-3-methylbutyl 4-methylbenzenesulfonate
| Conditions | Yield |
|---|---|
| With dmap; triethylamine In dichloromethane at 20℃; for 16h; | 95.5% |
| With pyridine at 0 - 20℃; for 16h; Inert atmosphere; | 78% |
| With triethylamine In dichloromethane at 20℃; for 3h; | 49% |
| With pyridine at 0 - 20℃; | |
| With triethylamine In dichloromethane at 20℃; for 21h; |
| Conditions | Yield |
|---|---|
| In hexane (Ar); slow addn. of a soln. of alcohol in hexane to a soln. of aluminiumcompd. in hexane at 0°C, stirring for 0.5 h, slow warming to roo m temp.; evapn., drying in vac. crystn. (toluene, 5°C, 3 d); elem. anal.; | 91% |
| Conditions | Yield |
|---|---|
| In pentane byproducts: CH4; Ar-atmosphere; dropwise addn. of ligand to AlMe3 at -78°C, stirring for 2 h, then at room temp. for 12 h; solvent removal (vac.), dissoln. in PhMe, crystn. (-30°C); elem. anal.; | 91% |
| Conditions | Yield |
|---|---|
| With dmap; triethylamine In dichloromethane at 20℃; | 91% |
- 56539-66-3
solfit
- 181134-54-3
3-methoxy-3-methylbutanal
| Conditions | Yield |
|---|---|
| Swern oxidation; | 89% |
| With pyridine; oxalyl dichloride; dimethyl sulfoxide; triethylamine In dichloromethane at -78 - 4℃; for 1.25h; Swern oxidation; | 89% |
| With oxalyl dichloride; dimethyl sulfoxide; triethylamine In dichloromethane at -60 - 20℃; Swern oxidation; | 41% |
| Swern oxidation; | |
| With Dess-Martin periodane In chloroform at 20℃; for 5h; Cooling with ice; |
| Conditions | Yield |
|---|---|
| In pentane byproducts: CH4; Ar-atmosphere; dropwise addn. of ligand to GaMe3 at room temp., stirringovernight; distn. off of solvent, sublimation (74°C/0.1 mbar), then distn. (67°C/0.1 mbar) and crystn. on standing at -30°C for 1 h; elem. anal.; | 89% |
3-Methyl-3-methoxybutanol Specification
The 3-Methyl-3-methoxybutanol is an organic compound with the formula C6H14O2. The IUPAC name of this chemical is 3-methoxy-3-methylbutan-1-ol. With the CAS registry number 56539-66-3, it is also named as 1-butanol, 3-methoxy-3-methyl-. The product's categories are Alcohols; C2 to C6; Oxygen Compounds. Besides, it is a clear colourless liquid, which should be stored in a cool and dry place.
Physical properties about 3-Methyl-3-methoxybutanol are: (1)ACD/LogP: 0.33; (2)ACD/LogD (pH 5.5): 0.33; (3)ACD/LogD (pH 7.4): 0.33; (4)ACD/BCF (pH 5.5): 1.04; (5)ACD/BCF (pH 7.4): 1.04; (6)ACD/KOC (pH 5.5): 35.85; (7)ACD/KOC (pH 7.4): 35.85; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 18.46Å2; (12)Index of Refraction: 1.417; (13)Molar Refractivity: 33.09 cm3; (14)Molar Volume: 131.4 cm3; (15)Polarizability: 13.11×10-24cm3; (16)Surface Tension: 27.9 dyne/cm; (17)Density: 0.898 g/cm3; (18)Flash Point: 51.6 °C; (19)Enthalpy of Vaporization: 46.66 kJ/mol; (20)Boiling Point: 164.2 °C at 760 mmHg; (21)Vapour Pressure: 0.675 mmHg at 25°C.
Preparation: this chemical can be prepared by 4,4-dimethyl-[1,3]dioxane. This reaction will need reagent diisobutylaluminum hydride and solvent benzene. The reaction time is 2 hours by heating. The yield is about 90%.
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Uses of 3-Methyl-3-methoxybutanol: it can be used to produce 3-methoxy-3-methylbutanal. This reaction is a kind of Swern oxidation. The yield is about 85%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes. When you are using it, do not breathe gas/fumes/vapour/spray, and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: OCCC(OC)(C)C
(2)InChI: InChI=1/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3
(3)InChIKey: MFKRHJVUCZRDTF-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3 CopyCopied
(5)Std. InChIKey: MFKRHJVUCZRDTF-UHFFFAOYSA-N
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