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Basic Information
| CAS No.: | 938063-63-9 |
|---|---|
| Name: | 3-[(2,2-Dimethyl-1-oxobutyl)thio]propanoic acid methyl ester |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H18O3S |
| Molecular Weight: | 218.317 |
| Synonyms: | 3-[(2,2-Dimethyl-1-oxobutyl)thio]propanoic acid methyl ester |
| Density: | 1.048 |
| Boiling Point: | 281℃ |
| Flash Point: | 119℃ |
| PSA: | 68.67000 |
| LogP: | 2.24550 |
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Synthetic route
- 2935-90-2
Methyl 3-mercaptopropionate
- 5856-77-9
2,2-dimethylbutanoyl chloride
- 938063-63-9
methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: Methyl 3-mercaptopropionate; 2,2-dimethylbutanoyl chloride In dichloromethane at 10℃; for 0.25h; Stage #2: With ammonia In dichloromethane at 0 - 65℃; for 1.8h; pH=7; Time; Solvent; | 98.4% |
| With N-ethyl-N,N-diisopropylamine In Isopropyl acetate at 2 - 25℃; for 2.16h; | 80% |
| at 50℃; for 18h; Temperature; | 79.5 g |
- 938063-63-9
methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate
- 132748-10-8
monacolin J hydroxy acid
- 121009-77-6
simvastatin acid
Conditions
| Conditions | Yield |
|---|---|
| Kinetics; Reagent/catalyst; |
- 938063-63-9
methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate
- 132748-10-8
monacolin J hydroxy acid
- 101314-97-0
simvastatin sodium salt
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: monacolin J hydroxy acid With sodium hydroxide In water at 25℃; Stage #2: With hydrogenchloride; LovD acyltransferase; pyrographite In water at 25℃; for 0.0833333h; Enzymatic reaction; Stage #3: methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate In water at 25℃; Enzymatic reaction; |
- 938063-63-9
methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate
- 132748-10-8
monacolin J hydroxy acid
- 139893-43-9
simvastatin ammonium salt
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: monacolin J hydroxy acid With ammonium hydroxide In water Stage #2: With hydrogenchloride; LovD acyltransferase In water at 25℃; for 0.0833333h; pH=9 - 9.2; Enzymatic reaction; Stage #3: methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate In water at 25℃; Enzymatic reaction; | |
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / water / 25 °C 1.2: 3407 / 0.08 h / 25 °C / Enzymatic reaction 1.3: 3407 / 25 °C / Enzymatic reaction 2.1: ammonium hydroxide / ethyl acetate; methanol / 2.16 h / 0 - 22 °C View Scheme |
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: C24H36O5 With potassium hydroxide In water; isopropyl alcohol at 72℃; for 5h; Inert atmosphere; Stage #2: methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propionate With hydrogenchloride; acyltransferase In water at 0.5℃; pH=9.5; Enzymatic reaction; Stage #3: With ammonium hydroxide In methanol at 7 - 15℃; for 2h; pH=7 - 8; Temperature; Reagent/catalyst; Solvent; |
