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Back ChemicalBook Home>CAS DataBase List>88-15-3More Spectrum> 2-Acetylthiophene(88-15-3) MS

2-Acetylthiophene(88-15-3) MS

Product Name2-Acetylthiophene

CAS88-15-3

Molecular FormulaC6H6OS

Molecular Weight126.18

InChIInChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

InChIKey WYJOVVXUZNRJQY-UHFFFAOYSA-N

SmilesC(=O)(C1SC=CC=1)C


  • Mass

    MS-NW-3740          
    2-acetylthiophene
    C6H6OS              (Mass of molecular ion:    126)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       4.1
          28.0       1.0
          37.0       1.7
          38.0       2.9
          39.0      25.6
          42.0       1.3
          43.0      14.4
          45.0       7.1
          50.0       1.7
          51.0       1.3
          53.0       1.3
          57.0       5.1
          58.0       3.8
          69.0       2.0
          81.0       2.0
          82.0       2.4
          83.0      11.2
          84.0       2.7
          97.0       1.1
         111.0     100.0
         112.0       6.6
         113.0       4.9
         126.0      42.5
         127.0       3.2
         128.0       2.1
    

90 MHz in CDCl3

parameter in acetone-d6


  • 1H NMR 89.56 MHz
    C6 H6 O S 0.04 ml : 0.5 ml CDCl3
    2-acetylthiophene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.693 B 7.630 C 7.125 D 2.560 J(A,B)=1.2HZ J(A,C)=3.8HZ J(B,C)=5.0HZ

         Hz     ppm     Int.
    

        691.81   7.725     63
        690.63   7.712     91
        688.06   7.683     73
        686.88   7.670    119
        686.50   7.666     97
        685.31   7.652     66
        681.50   7.610    104
        680.38   7.597     72
        642.19   7.171     99
        638.44   7.129     88
        637.19   7.115     83
        633.44   7.073     73
        229.31   2.561   1000
    


  • 1H NMR 300 MHz
    C6 H6 O S in acetone-d6
    2-acetylthiophene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.80 D(B) 7.17 D(C) 7.80 J(A,B) 3.74 J(A,C) 1.09 J(B,C) 5.07 D(D) 2.52 FRINGUELLI,F. ET AL. ACTA CHEM.SCAND. B 28, 175 (1974)

         Hz     ppm     Int.
    

       2342.24   7.807    294
       2337.86   7.793    303
       2155.35   7.184     89
       2152.16   7.174     35
       2150.98   7.170    126
       2149.70   7.166     34
       2146.60   7.155     81
        756.02   2.520   1000
    

in CDCl3



liquid film





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