3-甲基噻吩(616-44-4)红外图谱(IR1)
InChI:InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
InChIKey: QENGPZGAWFQWCZ-UHFFFAOYSA-N
Smiles:C1SC=CC=1C
-
Mass
MS-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
-
| 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
-
| 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