3-Methylthiophene(616-44-4) MS
Product Name3-Methylthiophene
CAS616-44-4
Molecular FormulaC5H6S
Molecular Weight98.17
InChIInChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
InChIKey QENGPZGAWFQWCZ-UHFFFAOYSA-N
SmilesC1SC=CC=1C
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MassMS-NW-4929 3-methylthiophene C5H6S (Mass of molecular ion: 98)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.1 27.0 5.9 37.0 1.2 38.0 2.0 39.0 8.4 45.0 17.1 46.0 1.2 47.0 1.2 49.0 1.7 50.0 2.5 51.0 2.9 52.0 1.4 53.0 10.0 54.0 1.0 57.0 2.0 58.0 3.8 59.0 1.2 63.0 1.2 65.0 2.3 69.0 4.0 70.0 1.4 71.0 4.2 97.0 100.0 98.0 60.1 99.0 7.9 100.0 2.9
parameter in TMS
90 MHz in CDCl3
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1H NMR 300 MHz C5 H6 S in TMS 3-methylthiophene 
Parameter ppm Hz
D(A) 6.750 D(B) 6.768 D(C) 7.048 D(D) 2.205 J(A,B) 1.28 J(A,C) 2.94 J(A,D) 1.06 J(B,C) 4.88 J(B,D) 0.40 J(C,D) 0.35 MATHIS,C.T. & GOLDSTEIN,J.H. J.PHYS.CHEM. 68, 571 (1964)
Hz ppm Int.2118.39 7.061 124 2115.47 7.052 144 2113.59 7.045 145 2110.62 7.035 147 2032.37 6.775 182 2027.52 6.758 289 2026.53 6.755 223 2025.36 6.751 159 2024.60 6.749 161 2023.52 6.745 157 2022.40 6.741 99 661.98 2.207 996 661.04 2.203 1000
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1H NMR 89.56 MHz C5 H6 S 0.04 ml : 0.5 ml CDCl3 3-methylthiophene Assign. Shift(ppm)
A 7.165 B 6.87 C 6.86 D 2.254 B AND C WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.646.44 7.218 88 646.13 7.215 93 643.44 7.185 99 642.81 7.178 71 641.69 7.165 187 640.56 7.153 59 638.63 7.131 157 638.31 7.128 163 618.38 6.905 51 617.06 6.890 272 616.56 6.885 244 616.13 6.880 259 615.13 6.869 190 614.13 6.858 94 613.38 6.849 136 612.63 6.841 269 612.00 6.834 290 611.25 6.826 128 202.44 2.261 822 201.81 2.254 1000
in CDCl3
liquid film
