乙酰乙酸異丁酯(7779-75-1)質(zhì)譜(MS)
InChI:InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
InChIKey: ZYXNLVMBIHVDRH-UHFFFAOYSA-N
Smiles:C(OCC(C)C)(=O)CC(=O)C
-
Mass
MS-IW-6320
isobutyl acetoacetate
C8H14O3 (Mass of molecular ion: 158)
Source Temperature: 210 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
15.0 3.8
27.0 8.0
28.0 3.7
29.0 16.5
31.0 3.5
33.0 3.0
39.0 6.5
40.0 1.3
41.0 27.7
42.0 10.3
43.0 100.0
44.0 3.8
55.0 3.5
56.0 55.4
57.0 45.4
58.0 12.7
59.0 1.5
60.0 12.0
61.0 3.1
69.0 4.6
70.0 1.0
71.0 2.4
73.0 6.9
74.0 1.1
84.0 9.6
85.0 70.2
86.0 3.4
87.0 3.0
102.0 8.9
103.0 41.1
104.0 1.9
115.0 2.2
116.0 1.6
158.0 1.8
159.0 1.0
90 MHz in CDCl3
400 MHz in CDCl3
-
| 1H NMR |
89.56 MHz |
| C8 H14 O3
|
0.04 ml : 0.5 ml CDCl3
|
| isobutyl acetoacetate
|
 |
Assign. Shift(ppm)
A 5.01
B 3.931
C 3.912
D 3.47
E 2.28
G 1.95
J 0.94
400MHZ : HSP-45-036
|
Hz ppm Int.
355.44 3.969 387
353.50 3.948 62
348.88 3.896 418
346.81 3.873 67
310.81 3.471 417
310.44 3.467 423
204.06 2.279 1000
182.13 2.034 40
175.31 1.958 122
168.63 1.883 46
161.94 1.809 35
89.25 0.997 32
87.38 0.976 985
85.56 0.956 79
83.88 0.937 34
83.56 0.934 34
80.81 0.903 741
-
| 1H NMR |
399.65 MHz |
| C8 H14 O3
|
0.05 ml : 0.5 ml CDCl3
|
| isobutyl acetoacetate
|
|
Assign. Shift(ppm)
A 12.11
B 5.010
C 3.929
D 3.912
E 3.480
F 2.279
G 1.96
J 1.95
K 0.942
L 0.917
J(B,F)=-0.7HZ
|
Hz ppm Int.
2002.56 5.011 29
2001.83 5.009 27
1573.95 3.939 433
1567.36 3.922 446
1566.07 3.919 103
1559.30 3.902 56
1390.97 3.481 555
910.89 2.280 794
795.86 1.992 44
789.26 1.975 87
782.49 1.958 182
775.71 1.941 91
769.12 1.925 48
379.89 0.951 1000
373.11 0.934 956
369.63 0.925 140
362.85 0.908 100