3,4-二乙基正己烷(19398-77-7)质谱(MS)
InChI:InChI=1S/C10H22/c1-5-9(6-2)10(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKey: VBZCRMTUDYIWIH-UHFFFAOYSA-N
Smiles:CCC(CC)C(CC)CC
-
Mass
MS-IW-2981
3,4-diethylhexane
C10H22 (Mass of molecular ion: 142)
Source Temperature: 180 °C
Sample Temperature: 160 °C
Reservoir, 75 eV
27.0 8.9
29.0 15.9
39.0 7.1
40.0 1.0
41.0 25.9
42.0 15.5
43.0 88.5
44.0 3.7
53.0 2.9
54.0 1.0
55.0 35.7
56.0 3.2
57.0 50.3
58.0 2.2
67.0 1.3
69.0 3.6
70.0 100.0
71.0 83.1
72.0 4.6
83.0 3.0
84.0 1.5
85.0 1.1
112.0 6.1
113.0 20.3
114.0 1.8
142.0 3.2
90 MHz in CDCl3
400 MHz in CDCl3
-
| 1H NMR |
89.56 MHz |
| C10 H22
|
0.04 ml : 0.5 ml CDCl3
|
| 3,4-diethylhexane
|
 |
Assign. Shift(ppm)
A 0.86 to 1.35
B 1.05
|
Hz ppm Int.
123.88 1.384 45
122.56 1.369 55
118.63 1.325 116
116.13 1.297 131
115.06 1.285 134
113.13 1.264 200
111.63 1.247 249
106.69 1.192 459
101.88 1.138 352
96.13 1.074 85
89.81 1.003 85
89.31 0.998 84
88.44 0.988 87
82.44 0.921 573
77.06 0.861 1000
70.75 0.790 302
69.56 0.777 320
63.63 0.711 45
-
| 1H NMR |
399.65 MHz |
| C10 H22
|
0.03 ml : 0.5 ml CDCl3
|
| 3,4-diethylhexane
|
|
Assign. Shift(ppm)
A 1.27
B 1.19
C 1.15
D 0.858
ASSIGNED BY H-H COSY.
J(A,D)=J(B,D)=7.2HZ
J(A,B)=13HZ
J(A,C)=2HZ
J(B,C)=6.5HZ
90MHZ : HSP-03-540
|
Hz ppm Int.
524.90 1.314 38
519.41 1.300 79
517.09 1.294 44
513.43 1.285 68
511.72 1.281 126
506.23 1.267 112
504.15 1.262 110
499.02 1.249 85
496.95 1.244 77
490.48 1.228 92
489.75 1.226 98
483.15 1.209 158
475.95 1.191 152
469.73 1.176 112
464.72 1.163 106
463.01 1.159 130
460.08 1.152 69
458.74 1.148 71
456.67 1.143 86
452.03 1.132 33
451.05 1.129 41
350.59 0.878 543
343.26 0.859 1000
336.06 0.841 679