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Cas Database |
| Name |
2-Methyl-2-(1-methylpropyl)propane-1,3-diol |
EINECS | 212-387-5 |
| CAS No. | 813-60-5 | Density | 0.937 g/cm3 |
| PSA | 40.46000 | LogP | 1.02340 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H18O2 | Boiling Point | 226.389 °C at 760 mmHg |
| Molecular Weight | 146.23 | Flash Point | 98.205 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,3-Propanediol,2-sec-butyl-2-methyl- (6CI,7CI,8CI);2-Methyl-2-sec-butyl-1,3-propanediol;2-sec-Butyl-2-methyl-1,3-propanediol;NSC 74471; |
Article Data | 8 |
2-Methyl-2-(1-methylpropyl)propane-1,3-diol Synthetic route
- 64770-18-9
ethyl 2,3-dimethyl-2-carboethoxypentanoate
- 813-60-5
2-sec-butyl-2-methyl-propane-1,3-diol
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; diethyl ether |
| Conditions | Yield |
|---|---|
| With sodium carbonate | |
| With potassium hydroxide In ethanol hydroxymethylation; | |
| With water; sodium hydroxide at 80℃; | 277 g |
| With sodium hydroxide In water at 0.8℃; | 277 g |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: H2 / (Ph3P)3Rh(CO)H 2: KOH / ethanol View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: H+ / Heating 2: H2 / (Ph3P)3Rh(CO)H 3: KOH / ethanol View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: ion-exchange resin + form> 2: aq. Na2CO3 View Scheme |
- 72569-66-5
3-sec-butyl-3-methyl-oxirane-2-carboxylic acid methyl ester
- 813-60-5
2-sec-butyl-2-methyl-propane-1,3-diol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium hydroxide / water / 80 - 90 °C / pH 2 2: 80 - 90 °C 3: sodium hydroxide; water / 80 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: palladium on activated charcoal; hydrogen / 3.5 h / 85 °C / 7500.75 Torr / Large scale 2: sodium methylate / methanol; toluene / 5 h / 0 - 20 °C / Large scale 3: sodium hydroxide / water / 80 - 90 °C / pH 2 4: 80 - 90 °C 5: sodium hydroxide; water / 80 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: palladium on activated charcoal; hydrogen / 0.85 °C / 75.01 Torr / Large scale 2.1: sodium methylate / methanol; toluene / 3 h / 0 - 20 °C / Large scale 3.1: sodium hydroxide / water 3.2: 80 - 90 °C / pH 2 4.1: sodium hydroxide / water / 0.8 °C View Scheme |
- 565-61-7, 55156-16-6
3-methyl-pentan-2-one
- 813-60-5
2-sec-butyl-2-methyl-propane-1,3-diol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: sodium methylate / methanol; toluene / 5 h / 0 - 20 °C / Large scale 2: sodium hydroxide / water / 80 - 90 °C / pH 2 3: 80 - 90 °C 4: sodium hydroxide; water / 80 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: sodium methylate / methanol; toluene / 3 h / 0 - 20 °C / Large scale 2.1: sodium hydroxide / water 2.2: 80 - 90 °C / pH 2 3.1: sodium hydroxide / water / 0.8 °C View Scheme |
| Conditions | Yield |
|---|---|
| With aluminum isopropoxide; toluene | |
| With aluminum isopropoxide; xylene | |
| With aluminum isopropoxide In xylene Heating; | |
| With aluminum isopropoxide; toluene | |
| With aluminum isopropoxide; xylene |
- 813-60-5
2-sec-butyl-2-methyl-propane-1,3-diol
| Conditions | Yield |
|---|---|
| With hydrogen cation Tollns reaction; |
2-Methyl-2-(1-methylpropyl)propane-1,3-diol Specification
The 2-Methyl-2-(1-methylpropyl)propane-1,3-diol, with the CAS registry number 813-60-5, is also known as 2-Methyl-2-sec-butyl-1,3-propanediol. Its EINECS number is 212-387-5. This chemical's molecular formula is C8H18O2 and molecular weight is 146.23. What's more, its systematic name is 2-sec-Butyl-2-methyl-1,3-propanediol.
Physical properties of 2-Methyl-2-(1-methylpropyl)propane-1,3-diol are: (1)ACD/LogP: 1.044; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 3.66; (6)ACD/BCF (pH 7.4): 3.66; (7)ACD/KOC (pH 5.5): 88.09; (8)ACD/KOC (pH 7.4): 88.09; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.106 cm3; (15)Molar Volume: 156.026 cm3; (16)Polarizability: 16.692×10-24cm3; (17)Surface Tension: 33.9 dyne/cm; (18)Density: 0.937 g/cm3; (19)Flash Point: 98.205 °C; (20)Enthalpy of Vaporization: 53.822 kJ/mol; (21)Boiling Point: 226.389 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCC(C)(C(CC)C)CO
(2)Std. InChI: InChI=1S/C8H18O2/c1-4-7(2)8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3
(3)Std. InChIKey: MSRXHJALEMAKGB-UHFFFAOYSA-N
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