溴代乙醛缩二乙醇(2032-35-1)Raman光谱
分子式:C6H13BrO2
分子量: 197.07
InChI:InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3
InChIKey: LILXDMFJXYAKMK-UHFFFAOYSA-N
Smiles:C(OCC)(OCC)CBr
-
Mass
MS-NW-1223
bromoacetaldehyde diethyl acetal
C6H13BrO2 (Mass of molecular ion: 196)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
14.0 1.4
15.0 10.0
18.0 1.3
19.0 3.9
26.0 2.7
27.0 21.2
28.0 4.9
29.0 50.5
30.0 1.2
31.0 9.9
41.0 1.5
42.0 3.6
43.0 23.0
44.0 7.7
45.0 12.4
47.0 92.0
48.0 1.0
61.0 5.4
71.0 1.0
72.0 1.2
75.0 36.7
76.0 1.3
89.0 3.9
93.0 2.1
94.0 1.5
95.0 2.1
96.0 1.3
103.0 100.0
104.0 5.8
117.0 1.3
121.0 1.3
122.0 2.5
123.0 50.5
124.0 3.3
125.0 47.7
126.0 1.1
137.0 1.0
139.0 2.3
141.0 1.2
151.0 31.9
152.0 1.9
153.0 30.8
154.0 1.4
90 MHz in CDCl3
parameter neat
-
| 1H NMR |
89.56 MHz |
| C6 H13 Br O2
|
0.04 ml : 0.5 ml CDCl3
|
| bromoacetaldehyde diethyl acetal
|
 |
Assign. Shift(ppm)
A 4.667
B *1 3.70
C *1 3.59
D 3.371
E 1.239
THE VALUES WERE OBTAINED AT 400MHZ.
|
Hz ppm Int.
423.69 4.731 69
418.25 4.671 143
412.81 4.610 84
341.69 3.816 38
339.50 3.791 61
334.63 3.737 98
332.31 3.711 175
327.63 3.659 189
325.19 3.631 196
320.69 3.581 182
318.19 3.553 107
313.75 3.504 72
311.31 3.476 41
304.38 3.399 438
298.94 3.338 359
117.75 1.315 482
110.75 1.237 1000
103.69 1.158 419
-
| 1H NMR |
300 MHz |
| C6 H13 Br O2
|
neat
|
| bromoacetaldehyde diethyl acetal
|
|
Parameter ppm Hz
D(A) 1.171
D(B) *1 3.630
D(C) *1 3.521
J(A,B) 7.05
J(A,C) 7.05
J(B,C) -9.34
D(D) 4.617
D(E) 3.318
J(D,E) 5.52
RATTET,L.S. & GOLDSTEIN,J.H. ORG.MAGN.RESON. 1, 229 (1969)
|
Hz ppm Int.
1390.66 4.636 82
1385.13 4.617 166
1379.64 4.599 86
1104.96 3.683 30
1097.90 3.660 90
1095.64 3.652 55
1090.83 3.636 95
1088.57 3.629 159
1083.80 3.613 37
1081.51 3.605 160
1074.44 3.581 56
1070.97 3.570 53
1063.91 3.546 155
1061.62 3.539 35
1056.84 3.523 161
1054.58 3.515 93
1049.81 3.499 58
1047.55 3.492 92
1040.52 3.468 32
998.15 3.327 339
992.65 3.309 327
358.31 1.194 504
351.28 1.171 1000
344.25 1.147 485