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Back ChemicalBook Home>CAS DataBase List>554-14-3More Spectrum> 2-Methylthiophene(554-14-3) 13C NMR

2-Methylthiophene(554-14-3) 13C NMR

Product Name2-Methylthiophene

CAS554-14-3

Molecular FormulaC5H6S

Molecular Weight98.17

InChIInChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3

InChIKey XQQBUAPQHNYYRS-UHFFFAOYSA-N

SmilesC1(C)SC=CC=1


  • Mass

    MS-NW-0145          
    2-methylthiophene
    C5H6S               (Mass of molecular ion:     98)
    

       Source Temperature: 220 °C
       Sample Temperature:  75 °C
       Reservoir, 75 eV
    

          26.0       1.0
          27.0       4.2
          37.0       1.8
          38.0       3.1
          39.0       9.5
          45.0      14.1
          47.0       1.1
          49.0       2.2
          50.0       2.7
          51.0       2.9
          52.0       1.0
          53.0       8.4
          57.0       2.6
          58.0       4.7
          59.0       3.7
          61.0       1.2
          62.0       1.6
          63.0       2.4
          65.0       2.3
          69.0       5.0
          70.0       1.4
          71.0       3.3
          97.0     100.0
          98.0      57.1
          99.0       7.1
         100.0       2.7
    

90 MHz in CDCl3

400 MHz in CDCl3

parameter in TMS


  • 1H NMR 89.56 MHz
    C5 H6 S 0.026 g : 0.5 ml CDCl3
    2-methylthiophene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.05 B 6.881 C 6.745 D 2.487 J(A,B)=5.1HZ. J(A,C)=1.2HZ. J(B,C)=3.3HZ. J(B,D)=0.3HZ. J(C,D)=1.1HZ.

         Hz     ppm     Int.
    

        635.75   7.099    135
        634.50   7.085    160
        630.63   7.042    248
        629.38   7.028    289
        620.13   6.925    135
        616.81   6.888    204
        615.31   6.871     80
        615.00   6.867     77
        611.69   6.830    133
        607.75   6.786     42
        606.63   6.774    134
        605.44   6.761    179
        604.31   6.748    164
        603.31   6.737    121
        602.25   6.725    108
        601.00   6.711     90
        599.88   6.699     34
        223.44   2.495    966
        222.38   2.484   1000
        219.25   2.449     32
    


  • 1H NMR 399.65 MHz
    C5 H6 S 25.6 mg : 0.5 ml CDCl3
    2-methylthiophene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.070 B 6.890 C 6.754 D 2.495 J(A,B)=5.1HZ. J(A,C)=1.2HZ. J(B,C)=3.3HZ.

         Hz     ppm     Int.
    

       2828.86   7.079    168
       2827.64   7.076    192
       2823.73   7.066    204
       2822.51   7.063    229
       2757.93   6.901    139
       2754.64   6.893    166
       2753.17   6.889    132
       2752.81   6.889    145
       2749.39   6.880    144
       2703.13   6.764     36
       2702.03   6.761    118
       2700.93   6.759    178
       2699.71   6.756    164
       2698.61   6.753    157
       2697.51   6.750    176
       2696.41   6.747    136
       2695.31   6.745     65
        997.80   2.497    945
        996.70   2.494   1000
    


  • 1H NMR 300 MHz
    C5 H6 S in TMS
    2-methylthiophene
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 6.625 D(B) 6.748 D(C) 6.902 D(D) 2.41 J(A,B) 3.46 J(A,C) 1.16 J(A,D) 1.00 J(B,C) 5.20 J(B,D) 0.24 J(C,D) 0.0 MATHIS,C.T. & GOLDSTEIN,J.H. J.PHYS.CHEM. 68, 571 (1964) J(A,C-13):163.53HZ. J(B,C-13):165.50HZ. J(C,C-13):184.92HZ. J(D,C-13):128.26HZ.

         Hz     ppm     Int.
    

       2073.92   6.913    152
       2072.79   6.909    157
       2068.73   6.896    191
       2067.60   6.892    194
       2028.66   6.762    131
       2025.23   6.751    165
       2023.51   6.745    111
       2020.00   6.733    127
       1990.18   6.634    106
       1989.14   6.630    148
       1988.09   6.627    121
       1986.79   6.623    109
       1985.75   6.619    125
       1984.70   6.616     88
        723.49   2.412    973
        722.57   2.409   1000
    

in CDCl3



liquid film





2-Methylthiophene(554-14-3) 13C NMR Atlas of Related Products

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