3-甲基庚烷(589-81-1)紅外圖譜(IR2)
InChI:InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChIKey: LAIUFBWHERIJIH-UHFFFAOYSA-N
Smiles:CCC(C)CCCC
-
Mass
MS-NW-2122
3-methylheptane
C8H18 (Mass of molecular ion: 114)
Source Temperature: 250 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
27.0 11.6
29.0 22.3
39.0 7.6
40.0 1.3
41.0 34.3
42.0 6.3
43.0 100.0
44.0 3.5
53.0 1.4
55.0 9.7
56.0 41.2
57.0 74.4
58.0 3.4
69.0 3.6
70.0 4.2
71.0 5.3
84.0 32.4
85.0 58.0
86.0 3.9
99.0 1.0
114.0 3.5
400 MHz in CDCl3
90 MHz in CDCl3
-
| 1H NMR |
399.65 MHz |
| C8 H18
|
0.05 ml : 0.5 ml CDCl3
|
| 3-methylheptane
|
 |
Assign. Shift(ppm)
A 1.35
B 1.35 to 1.22
C 1.23
D 1.14
E 1.09
F 0.891
G 0.858
J 0.845
|
Hz ppm Int.
546.26 1.367 50
541.26 1.355 82
538.82 1.349 66
535.77 1.341 71
533.81 1.336 125
528.44 1.323 148
526.37 1.318 167
522.83 1.309 253
521.00 1.304 309
519.04 1.299 314
517.58 1.296 296
515.50 1.290 293
513.43 1.285 350
512.33 1.282 368
508.30 1.272 337
507.20 1.270 315
501.83 1.256 154
498.41 1.248 100
496.34 1.242 117
492.68 1.233 69
488.65 1.223 57
486.57 1.218 83
482.91 1.209 41
478.64 1.198 50
463.62 1.161 56
461.30 1.155 58
456.54 1.143 87
450.32 1.127 106
449.10 1.124 104
446.29 1.117 64
442.99 1.109 111
442.14 1.107 98
439.58 1.100 87
437.38 1.095 84
435.91 1.091 97
429.93 1.076 78
427.73 1.071 40
367.43 0.920 51
363.04 0.909 308
360.35 0.902 212
356.20 0.892 592
353.39 0.885 253
350.10 0.877 587
343.14 0.859 1000
341.31 0.855 754
335.57 0.840 788
334.84 0.838 824
328.00 0.821 90
-
| 1H NMR |
89.56 MHz |
| C8 H18
|
0.04 ml : 0.5 ml CDCl3
|
| 3-methylheptane
|
|
Assign. Shift(ppm)
A *1 1.35
B 1.35 to 1.22
C *2 1.23
D *1 1.14
E *2 1.09
F 0.890
G 0.857
J 0.845
THE SHIFT VALUES WERE OBTAINED AT 400 MHZ.
|
Hz ppm Int.
127.75 1.427 51
127.06 1.419 57
125.38 1.400 81
121.13 1.353 194
112.75 1.259 845
112.19 1.253 858
101.06 1.129 169
100.31 1.121 164
99.69 1.114 163
99.25 1.109 166
99.00 1.106 166
98.38 1.099 168
95.75 1.070 118
95.31 1.065 118
95.00 1.061 116
93.63 1.046 105
92.81 1.037 104
92.38 1.032 100
91.75 1.025 101
91.44 1.021 100
90.56 1.012 102
89.38 0.998 114
82.38 0.920 597
81.94 0.915 599
79.63 0.890 966
78.25 0.874 1000
77.56 0.867 979
76.19 0.851 770
75.19 0.840 677
74.38 0.831 655
73.88 0.825 650
72.81 0.813 712
66.94 0.748 91
66.38 0.742 90