DL-2-甲基-1-丁醇(34713-94-5)Raman光谱
InChI:InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChIKey: QPRQEDXDYOZYLA-UHFFFAOYSA-N
Smiles:C(O)C(C)CC
-
Mass
MS-NW-1090
(+-)-2-methyl-1-butanol
C5H12O (Mass of molecular ion: 88)
Source Temperature: 240 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
15.0 2.3
18.0 2.1
26.0 2.5
27.0 22.3
28.0 4.3
29.0 70.1
30.0 2.0
31.0 37.0
33.0 1.4
38.0 1.5
39.0 16.6
40.0 2.6
41.0 87.8
42.0 18.1
43.0 14.4
45.0 7.3
50.0 1.2
51.0 1.2
53.0 2.5
55.0 28.2
56.0 87.8
57.0 100.0
58.0 4.8
59.0 3.9
69.0 1.6
70.0 42.4
71.0 3.5
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C5 H12 O
|
0.05 ml : 0.5 ml CDCl3
|
| (+-)-2-methyl-1-butanol
|
 |
Assign. Shift(ppm)
A *1 3.482
B *1 3.392
C 2.68
D 1.53
E *2 1.45
F *2 1.128
G 0.906
J 0.904
J(A,B)=-10.5HZ
J(A,D)=5.9HZ
J(B,D)=6.5HZ
J(E,F)=-13.4HZ
|
Hz ppm Int.
1401.12 3.506 133
1395.26 3.492 132
1390.63 3.480 222
1384.77 3.465 219
1363.04 3.411 211
1356.57 3.395 196
1352.54 3.385 135
1346.07 3.369 125
1071.41 2.681 599
621.70 1.556 51
620.61 1.553 35
615.11 1.540 77
609.13 1.525 84
608.52 1.523 87
602.66 1.508 78
602.05 1.507 79
596.31 1.493 47
594.48 1.488 77
588.87 1.474 59
587.04 1.469 85
585.45 1.465 53
583.37 1.460 33
581.18 1.455 104
579.71 1.451 48
578.49 1.448 44
575.81 1.441 68
573.73 1.436 93
568.36 1.423 68
566.28 1.417 38
465.82 1.166 91
458.50 1.148 117
452.51 1.133 73
451.42 1.130 82
450.68 1.128 85
445.07 1.114 90
443.60 1.110 49
437.99 1.096 56
437.26 1.095 60
430.18 1.077 31
369.02 0.924 549
364.62 0.913 1000
361.57 0.905 971
357.91 0.896 922
354.13 0.887 405
350.10 0.877 55
346.44 0.867 34
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| 1H NMR |
89.56 MHz |
| C5 H12 O
|
0.04 ml : 0.5 ml CDCl3
|
| (+-)-2-methyl-1-butanol
|
|
Assign. Shift(ppm)
A *1 3.533
B *1 3.368
C 2.15
D 1.81 to 0.75
E 0.914
F 0.911
|
Hz ppm Int.
313.31 3.499 175
310.63 3.469 168
307.50 3.434 198
304.75 3.403 173
192.38 2.149 1000
132.69 1.482 48
131.13 1.465 45
126.50 1.413 45
123.69 1.382 54
99.88 1.116 49
94.56 1.056 63
90.19 1.008 41
87.63 0.979 136
86.06 0.961 202
84.50 0.944 495
81.81 0.914 177
80.00 0.894 233
78.13 0.873 357
75.25 0.841 82
73.75 0.824 72