異戊硫醇(541-31-1)核磁圖(13CNMR)
InChI:InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey: GIJGXNFNUUFEGH-UHFFFAOYSA-N
Smiles:C(S)CC(C)C
-

Mass
MS-NW-3725
3-methyl-1-butanethiol
C5H12S (Mass of molecular ion: 104)
Source Temperature: 280 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
15.0 1.6
26.0 1.6
27.0 21.9
28.0 3.5
29.0 22.7
34.0 1.2
35.0 3.6
38.0 1.3
39.0 14.1
40.0 2.0
41.0 39.1
42.0 39.1
43.0 44.9
44.0 1.6
45.0 6.5
46.0 3.4
47.0 26.2
48.0 1.6
49.0 1.5
50.0 1.0
51.0 1.2
53.0 3.1
54.0 2.0
55.0 100.0
56.0 6.6
57.0 7.4
58.0 1.8
59.0 2.9
60.0 5.6
61.0 29.8
62.0 2.6
63.0 1.7
69.0 3.8
70.0 97.6
71.0 10.0
104.0 26.2
105.0 1.8
106.0 1.3
206.0 1.4
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR |
89.56 MHz |
C5 H12 S
|
0.04 ml : 0.5 ml CDCl3
|
3-methyl-1-butanethiol
|
 |
Assign. Shift(ppm)
A 2.53
B 1.72
C 1.49
D 1.30
E 0.898
|
Hz ppm Int.
238.69 2.666 59
237.88 2.657 65
230.69 2.576 140
228.81 2.555 41
223.44 2.495 196
222.31 2.483 49
221.25 2.471 44
216.25 2.415 92
215.56 2.407 71
154.38 1.724 38
148.31 1.656 39
144.88 1.618 64
143.94 1.608 85
142.13 1.587 46
141.56 1.581 45
140.50 1.569 34
138.75 1.550 92
136.81 1.528 131
135.75 1.516 92
132.44 1.479 50
131.13 1.465 40
129.69 1.449 159
123.94 1.384 230
122.31 1.366 37
116.50 1.301 184
108.81 1.215 140
83.19 0.929 1000
79.63 0.890 41
77.13 0.862 827
-

1H NMR |
399.65 MHz |
C5 H12 S
|
0.05 ml : 0.5 ml CDCl3
|
3-methyl-1-butanethiol
|
 |
Assign. Shift(ppm)
A 2.531
B 1.709
C 1.504
D 1.310
E 0.896
J(A,D)=7.6HZ.
|
Hz ppm Int.
1023.19 2.561 125
1017.82 2.547 39
1016.72 2.545 92
1015.63 2.542 240
1014.53 2.539 89
1013.92 2.538 71
1013.55 2.537 74
1010.13 2.528 38
1009.16 2.526 91
1008.06 2.523 244
1006.35 2.519 73
1005.86 2.517 69
1000.37 2.504 130
697.14 1.745 39
690.43 1.728 74
683.84 1.712 94
677.12 1.695 82
670.29 1.678 45
611.57 1.531 131
605.96 1.517 65
604.86 1.514 165
604.00 1.512 185
603.03 1.509 88
602.29 1.508 73
598.63 1.498 76
596.44 1.493 193
595.34 1.490 78
589.48 1.475 98
530.88 1.329 160
523.32 1.310 283
515.75 1.291 142
361.33 0.905 1000
354.74 0.888 935