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| CAS No.: | 2163-42-0 |
|---|---|
| Name: | 2-METHYL-1,3-PROPANEDIOL |
| Article Data: | 47 |
| Molecular Structure: | |
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|
|
| Formula: | C4H10O2 |
| Molecular Weight: | 90.1222 |
| Synonyms: | 1,3-Dihydroxy-2-methylpropane;1,3-Dihydroxyisobutane;2-Methyl-1,3-propandiol;2-Methyl-1,3-propanediol;2-Methylpropan-1,3-diol;MPDiol;Methylpropanediol;b-Hydroxyisobutanol; |
| EINECS: | 412-350-5 |
| Density: | 1.001 g/cm3 |
| Melting Point: | -91 °C(lit.) |
| Boiling Point: | 221.2 °C at 760 mmHg |
| Flash Point: | 102.5 °C |
| Appearance: | colourless liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 40.46000 |
| LogP: | -0.39290 |
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| Conditions | Yield |
|---|---|
| With hydrogen at 60℃; under 15001.5 Torr; | 97% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether | 90% |
| With borane In tetrahydrofuran at -78 - 20℃; | 87% |
| With lithium aluminium tetrahydride In diethyl ether for 3h; Heating; | 85% |
- 19013-37-7
dimethyl 3-methylglutarate
- 2163-42-0
2-methyl-1.3-propanediol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether | 85% |
- 55289-53-7
1,3-diacetoxy-2-methylpropane
A
- 2163-42-0
2-methyl-1.3-propanediol
B
- 119786-13-9
(2R)-acetic acid 3-hydroxy-2-methyl-propyl ester
| Conditions | Yield |
|---|---|
| In water Pseudomonas fluorescens lipase (PFL); | A n/a B 38% |
- 16002-19-0
2-methyl-1,3-propanedialdehyde
- 2163-42-0
2-methyl-1.3-propanediol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride | 35% |
- 50-00-0
formaldehyd
- 119-61-9
benzophenone
- 60-29-7
diethyl ether
A
- 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol
B
- 2163-42-0
2-methyl-1.3-propanediol
| Conditions | Yield |
|---|---|
| Irradiation; |
- 50-00-0
formaldehyd
- 119-61-9
benzophenone
- 60-29-7
diethyl ether
A
- 77-85-0
2-(hydroxymethyl)-2-methylpropane-1,3-diol
B
- 2163-42-0
2-methyl-1.3-propanediol
C
- 116-09-6
hydroxy-2-propanone
| Conditions | Yield |
|---|---|
| Sonnenlicht.Irradiation; |
| Conditions | Yield |
|---|---|
| With benzophenone; diethyl ether; water Irradiation.mit UV-Licht; |
- 64809-29-6
methyl 3-hydroxy-2-methylpropanoate
- 2163-42-0
2-methyl-1.3-propanediol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; diethyl ether |
| Conditions | Yield |
|---|---|
| With ethanol |
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Specification
The CAS registry number of 2-Methyl-1,3-propanediol is 2163-42-0. The IUPAC name is 2-methylpropane-1,3-diol. Its EINECS registry number is 412-350-5. In addition, the molecular formula is C4H10O2 and the molecular weight is 90.121. It belongs to the classes of Alcohols; Monomers; Polymer Science. What's more, it is a kind of colourless liquid.
Physical properties about this chemical are: (1)ACD/LogP: -0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.69; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.01; (8)ACD/KOC (pH 7.4): 10.01; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 23.6 cm3; (15)Molar Volume: 89.9 cm3; (16)Polarizability: 9.35×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.001 g/cm3; (19)Flash Point: 102.5 °C; (20)Enthalpy of Vaporization: 53.21 kJ/mol; (21)Boiling Point: 221.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0225 mmHg at 25°C.
Preparation of 2-Methyl-1,3-propanediol: This chemical can be prepared by methylmalonic acid diethyl ester. The reaction will need reagent LiAlH4 and solvent diethyl ether. The reaction time is 3 hours with heating and the yield is about 85%.
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Uses of 2-Methyl-1,3-propanediol: It can react with acetic acid anhydride to produce 1,3-diacetoxy-2-methyl-propane. The reaction is a kind of acetylation reaction. It will need reagent pyridine and the yield is about 100%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If anarchic license, do not put this material into surroundings.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OCC(C)CO
(2)InChI: InChI=1/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
(3)InChIKey: QWGRWMMWNDWRQN-UHFFFAOYAI