2，3-二甲基戊醛(32749-94-3)质谱(MS)
InChI:InChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3
InChIKey: BOHKXQAJUVXBDQ-UHFFFAOYSA-N
Smiles:C(=O)C(C)C(C)CC
-
Mass
MS-NW-8893
2,3-dimethylvaleraldehyde
C7H14O (Mass of molecular ion: 114)
Source Temperature: 270 °C
Sample Temperature: 140 °C
Reservoir, 75 eV
27.0 9.8
28.0 3.4
29.0 25.0
30.0 2.7
39.0 6.9
40.0 1.2
41.0 31.1
42.0 1.9
43.0 70.9
44.0 2.4
45.0 1.2
53.0 1.9
55.0 7.2
56.0 7.9
57.0 31.8
58.0 100.0
59.0 4.3
69.0 1.5
70.0 1.5
74.0 2.5
85.0 9.9
91.0 1.3
97.0 1.5
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C7 H14 O
|
0.04 ml : 0.5 ml CDCl3
|
| 2,3-dimethylvaleraldehyde
|
 |
Assign. Shift(ppm)
A *1 9.687
B *1 9.659
C *2 2.36
D *2 2.30
E *3 1.93
F *3 1.83
G *4 1.41
J *4 1.33
K *4 1.22
L *5 1.047
M *6 1.00
N *5 0.98
P *7 0.931
Q *7 0.905
R *6 0.837
J(A,C)=2.0HZ. J(B,D)=1.6HZ.
OPTICAL DIASTEREOMER
|
Hz ppm Int.
3872.51 9.690 212
3870.49 9.685 240
3861.15 9.662 226
3859.50 9.658 232
952.47 2.384 38
951.00 2.380 37
947.70 2.372 39
946.24 2.368 43
945.51 2.366 45
944.04 2.363 38
940.74 2.354 40
939.28 2.351 40
926.82 2.320 40
924.99 2.315 33
921.69 2.307 37
919.86 2.302 62
918.03 2.298 34
914.73 2.289 35
912.72 2.284 42
771.68 1.931 33
572.58 1.433 50
571.30 1.430 36
565.25 1.415 78
563.60 1.411 41
559.02 1.399 62
557.74 1.396 64
555.91 1.391 37
551.51 1.380 62
534.85 1.339 43
527.34 1.320 59
520.19 1.302 41
519.64 1.301 45
513.78 1.286 34
503.52 1.260 31
496.01 1.242 35
494.55 1.238 32
487.22 1.220 33
422.02 1.056 553
414.87 1.039 518
412.67 1.033 33
403.70 1.011 45
401.87 1.006 734
399.85 1.001 52
399.12 0.999 42
394.91 0.989 1000
390.14 0.977 42
387.95 0.971 444
385.57 0.965 44
384.28 0.962 32
383.92 0.961 31
383.18 0.959 32
380.07 0.952 266
376.96 0.944 32
374.39 0.937 62
372.74 0.933 545
369.26 0.924 227
365.23 0.914 246
363.04 0.909 72
361.75 0.906 468
358.64 0.898 61
357.36 0.895 68
354.43 0.887 186
351.86 0.881 37
350.58 0.878 54
342.52 0.858 35
339.96 0.851 39
337.94 0.846 616
335.74 0.841 47
333.91 0.836 38
333.36 0.835 37
331.17 0.829 568
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| 1H NMR |
89.56 MHz |
| C7 H14 O
|
0.04 ml : 0.5 ml CDCl3
|
| 2,3-dimethylvaleraldehyde
|
|
Assign. Shift(ppm)
A *1 9.68
B *1 9.66
C *2 2.37
D *2 2.30
E *3 1.92
F *3 1.85
G 1.57 to 1.07
J *4 1.04
K *4 1.00
L *5 0.99
M *5 0.84
N 1.06 to 0.72
OPTICAL DIASTEREOMER
|
Hz ppm Int.
868.43 9.697 327
866.46 9.675 389
865.80 9.668 293
864.26 9.651 296
218.55 2.441 37
218.04 2.435 40
216.72 2.420 30
213.35 2.383 62
212.92 2.378 62
211.67 2.364 71
210.94 2.356 57
210.06 2.346 31
209.55 2.340 35
208.30 2.326 34
207.64 2.319 47
206.47 2.306 90
206.32 2.304 90
205.88 2.299 82
204.64 2.285 63
203.91 2.277 39
202.59 2.263 53
201.34 2.249 32
200.76 2.242 41
199.51 2.228 51
198.78 2.220 45
179.00 1.999 32
178.27 1.991 34
173.58 1.939 35
173.14 1.934 37
172.49 1.926 50
171.61 1.917 50
170.43 1.903 33
167.87 1.875 34
166.55 1.860 44
165.82 1.852 46
164.94 1.842 48
163.18 1.823 32
161.28 1.801 33
160.55 1.793 30
159.81 1.785 36
158.57 1.771 32
158.13 1.766 35
134.47 1.502 35
132.42 1.479 37
130.15 1.454 72
128.54 1.436 72
127.00 1.419 93
124.95 1.396 51
124.15 1.387 67
123.34 1.378 55
122.31 1.366 119
121.73 1.360 115
120.48 1.346 122
119.31 1.333 69
116.46 1.301 133
115.50 1.290 95
114.77 1.282 131
114.40 1.278 122
113.09 1.263 72
112.72 1.259 80
110.08 1.230 62
108.76 1.215 79
106.93 1.194 76
106.42 1.189 69
103.13 1.152 38
101.29 1.131 61
100.78 1.126 71
99.17 1.108 50
97.27 1.087 670
96.09 1.073 78
94.41 1.055 57
92.80 1.037 844
90.67 1.013 1000
89.58 1.001 345
88.77 0.992 282
88.33 0.987 221
87.89 0.982 235
87.45 0.977 268
85.84 0.959 748
84.16 0.940 572
83.28 0.930 413
82.76 0.925 371
82.40 0.921 295
81.74 0.913 230
81.01 0.905 292
80.64 0.901 265
79.98 0.894 301
78.44 0.876 746
77.12 0.862 130
76.68 0.857 110
75.81 0.847 154
74.78 0.835 92
73.46 0.821 156
72.95 0.815 121
71.70 0.801 622