Cas no 938063-63-9 (Methyl 3-(2,2-Dimethylbutanoylthio)propanoate)

Methyl 3-(2,2-Dimethylbutanoylthio)propanoate structure
938063-63-9 structure
Product Name:Methyl 3-(2,2-Dimethylbutanoylthio)propanoate
CAS No:938063-63-9
MF:C10H18O3S
MW:218.313122272491
MDL:MFCD22200648
CID:819827
PubChem ID:44237239
Update Time:2024-10-26

Methyl 3-(2,2-Dimethylbutanoylthio)propanoate Chemical and Physical Properties

Names and Identifiers

    • 3-[(2,2-Dimethyl-1-oxobutyl)thio]propanoic acid methyl ester
    • Methyl 3-(2,2-dimethylbutanoylthio)propanoate
    • Methyl 3-((2,2-dimethylbutanoyl)thio)propanoate
    • Methyl 3-[(2,2-dimethylbutanoyl)sulfanyl]propanoate
    • AK163093
    • Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate
    • DMB-S-MMP
    • C10H18O3S
    • OSAXTZWRAGDRFI-UHFFFAOYSA-N
    • dimethylbutyryl-S-methyl mercaptopropionate
    • AX8294835
    • ST24047755
    • X6798
    • methyl 3-(2,2-dimethylbutanoylthio)propionate
    • 2-dimethylbutanoyl-S-methyl-mercaptopropanoate
    • me
    • Methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propanoate (ACI)
    • DS-8009
    • SCHEMBL1665086
    • AKOS024462403
    • DTXSID401228003
    • 3-((2,2-Dimethyl-1-oxobutyl)thio)-propanoic acid methyl ester
    • SY102919
    • DB-262028
    • NS00001045
    • methyl 3-(2,2-dimethylbutanoylsulfanyl)propanoate
    • Methyl 3-[(2,2-dimethyl-1-oxobutyl)thio]propanoate
    • Methyl3-((2,2-dimethylbutanoyl)thio)propanoate
    • 938063-63-9
    • CS-0083188
    • MFCD22200648
    • EC 620-518-6
    • Methyl 3-(2,2-Dimethylbutanoylthio)propanoate
    • MDL: MFCD22200648
    • Inchi: 1S/C10H18O3S/c1-5-10(2,3)9(12)14-7-6-8(11)13-4/h5-7H2,1-4H3
    • InChI Key: OSAXTZWRAGDRFI-UHFFFAOYSA-N
    • SMILES: O=C(CCSC(C(CC)(C)C)=O)OC

Computed Properties

  • Exact Mass: 218.09766561g/mol
  • Monoisotopic Mass: 218.09766561g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 7
  • Complexity: 211
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 68.7
  • XLogP3: 2.2

Experimental Properties

  • Density: 1.048
  • Boiling Point: 281 oC
  • Flash Point: 119 oC

Methyl 3-(2,2-Dimethylbutanoylthio)propanoate Security Information

  • Signal Word:Warning
  • Hazard Statement: H302
  • Warning Statement: P280-P305+P351+P338
  • Storage Condition:Sealed in dry,Room Temperature(BD291319)

Methyl 3-(2,2-Dimethylbutanoylthio)propanoate Pricemore >>

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Methyl 3-(2,2-Dimethylbutanoylthio)propanoate Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Dichloromethane ;  10 °C → 0 °C
1.2 Reagents: Ammonia ;  pH 7, 0 °C; pH 7, 0 °C → 65 °C; 1.8 h, pH 7, 65 °C
1.3 Reagents: Water ;  30 min
Reference
Method for reducing production cost of α-dimethyl butyryl-S-propionic acid methyl ester
, China, , ,

Production Method 2

Reaction Conditions
1.1 Reagents: Thionyl chloride ;  18 h, 50 °C
Reference
Method for green synthesizing simvastatin side chain from 2,2-dimethylbutyric acid
, China, , ,

Production Method 3

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Diethyl ether ;  0 °C; 2 h, 0 °C
1.2 Reagents: Ammonium chloride Solvents: Water
Reference
Methods and materials for making simvastatin and related compounds
, India, , ,

Production Method 4

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Diethyl ether ;  0 °C; 2 h, 0 °C
1.2 Reagents: Ammonium chloride Solvents: Water
Reference
Efficient synthesis of simvastatin by use of whole-cell biocatalysis
Xie, Xinkai; Tang, Yi, Applied and Environmental Microbiology, 2007, 73(7), 2054-2060

Production Method 5

Reaction Conditions
1.1 Reagents: Diisopropylethylamine Solvents: Isopropyl acetate ;  10 min, 2 °C; 2 h, 25 °C
1.2 Reagents: Ammonium chloride Solvents: Water
Reference
Improved enzymatic production of simvastatin and it's derivatives using mutant lovD acyltransferases
, World Intellectual Property Organization, , ,

Production Method 6

Reaction Conditions
1.1 Reagents: Pyridine Solvents: Tetrahydrofuran ;  rt → -10 °C; -10 - -5 °C; 3 - 4 h, -10 °C → 15 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ;  rt; 2 h, neutralized, 25 - 35 °C
Reference
Preparation method of simvastatin side chain
, China, , ,

Production Method 7

Reaction Conditions
1.1 Reagents: Triethylamine Solvents: Diethyl ether ;  0 °C
1.2 Reagents: Ammonium chloride Solvents: Water
Reference
Biosynthesis of simvastatin
Zhu, Liping; Ren, Yuhong; Sun, Changlei; Zhou, Jianping; Wei, Dongzhi, Shengwu Jiagong Guocheng, 2011, 9(5), 11-16

Methyl 3-(2,2-Dimethylbutanoylthio)propanoate Raw materials

Methyl 3-(2,2-Dimethylbutanoylthio)propanoate Preparation Products

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