2-Methylthiophene(554-14-3) MS
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
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MassMS-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
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1H NMR 89.56 MHz C5 H6 S 0.026 g : 0.5 ml CDCl3 2-methylthiophene 
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
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1H NMR 399.65 MHz C5 H6 S 25.6 mg : 0.5 ml CDCl3 2-methylthiophene 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
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1H NMR 300 MHz C5 H6 S in TMS 2-methylthiophene 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
