4-乙庚烷(2216-32-2)质谱(MS)
InChI:InChI=1S/C9H20/c1-4-7-9(6-3)8-5-2/h9H,4-8H2,1-3H3
InChIKey: XMROPFQWHHUFFS-UHFFFAOYSA-N
Smiles:CCCC(CC)CCC
-
Mass
MS-NW-3490
4-ethylheptane
C9H20 (Mass of molecular ion: 128)
Source Temperature: 270 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
27.0 11.1
29.0 12.9
39.0 7.1
40.0 1.1
41.0 25.1
42.0 6.8
43.0 100.0
44.0 3.5
53.0 1.8
54.0 1.0
55.0 13.0
56.0 11.2
57.0 82.7
58.0 3.7
69.0 6.2
70.0 4.3
71.0 3.4
84.0 25.6
85.0 37.7
86.0 2.4
98.0 17.2
99.0 7.5
128.0 1.3
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C9 H20
|
0.05 ml : 0.5 ml CDCl3
|
| 4-ethylheptane
|
 |
Assign. Shift(ppm)
A 1.28
B 1.26
C 1.24
D 1.21
E 0.880
F 0.832
90MHZ : HSP-03-380
|
Hz ppm Int.
524.29 1.312 64
522.22 1.307 83
517.09 1.294 120
515.01 1.289 147
510.25 1.277 177
508.42 1.273 182
504.52 1.263 174
503.91 1.261 174
503.17 1.260 172
501.71 1.256 182
499.76 1.251 147
497.68 1.246 140
495.48 1.240 134
488.77 1.223 206
485.96 1.216 188
483.28 1.210 131
480.96 1.204 151
476.07 1.192 94
473.88 1.186 77
471.44 1.180 54
468.51 1.173 30
363.04 0.909 41
358.76 0.898 383
355.10 0.889 90
351.81 0.881 1000
344.60 0.863 578
342.16 0.857 65
340.09 0.851 264
333.01 0.834 602
328.98 0.824 44
325.68 0.815 266
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| 1H NMR |
89.56 MHz |
| C9 H20
|
0.04 ml : 0.5 ml CDCl3
|
| 4-ethylheptane
|
|
Assign. Shift(ppm)
A 1.41 to 1.16
B 0.88
C 0.83
400MHZ : HSP-42-044
|
Hz ppm Int.
124.25 1.388 59
122.88 1.373 72
120.50 1.346 102
116.00 1.296 208
109.94 1.228 1000
106.63 1.191 426
99.44 1.111 52
98.56 1.101 52
97.63 1.091 54
97.25 1.086 54
94.69 1.058 38
94.31 1.054 37
93.19 1.041 35
91.75 1.025 43
87.44 0.977 59
84.06 0.939 357
78.81 0.880 923
74.63 0.834 859
72.81 0.813 264
68.25 0.763 129
67.25 0.751 106
67.13 0.750 106