3-甲基-2-戊醇(565-60-6)質(zhì)譜(MS)
InChI:InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3
InChIKey: ZXNBBWHRUSXUFZ-UHFFFAOYSA-N
Smiles:CC(O)C(C)CC
-
Mass
MS-NW-5451
3-methyl-2-pentanol
C6H14O (Mass of molecular ion: 102)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
15.0 1.2
19.0 1.2
27.0 6.5
28.0 1.4
29.0 9.1
31.0 1.9
39.0 3.8
41.0 13.4
42.0 1.3
43.0 5.1
44.0 8.7
45.0 100.0
46.0 2.4
55.0 4.2
56.0 13.3
57.0 5.0
59.0 1.3
69.0 5.2
87.0 3.0
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C6 H14 O
|
0.05 ml : 0.5 ml CDCl3
|
| 3-methyl-2-pentanol
|
 |
Assign. Shift(ppm)
A *1 3.69
B *1 3.66
C 2.22
D *2 1.56 to 1.44
E *3 1.42
F *3 1.35
G *2 1.25 to 1.02
J *4 1.143
K *4 1.113
L *5 0.910
M *5 0.906
N *6 0.886
P *6 0.860
J(A,F) = 4.7 HZ.
J(A,J) = 6.3 HZ.
J(B,E) = J(B,K) = 6.3 HZ.
J(F,N) = 6.7 HZ.
J(E,P) = 6.8 HZ.
ASSIGNED BY H-H COSY.
|
Hz ppm Int.
1489.62 3.728 35
1484.86 3.716 45
1483.28 3.712 98
1478.64 3.700 105
1476.81 3.696 103
1472.17 3.684 122
1470.58 3.680 51
1465.70 3.668 131
1459.59 3.653 141
1453.49 3.637 110
1447.14 3.622 35
886.84 2.220 112
620.12 1.552 31
616.58 1.543 51
612.67 1.534 83
610.96 1.529 38
608.40 1.523 72
606.81 1.519 55
605.10 1.515 95
603.27 1.510 67
600.59 1.503 79
599.37 1.500 102
597.66 1.496 54
595.09 1.490 76
591.92 1.482 99
587.52 1.471 64
586.06 1.467 32
584.59 1.463 45
579.59 1.451 49
575.07 1.439 34
573.73 1.436 49
572.75 1.434 49
570.80 1.429 45
569.58 1.426 39
568.36 1.423 41
566.89 1.419 57
565.06 1.414 47
563.96 1.412 48
562.87 1.409 39
560.67 1.403 46
559.81 1.401 45
558.23 1.397 46
553.96 1.387 40
553.10 1.384 36
551.03 1.379 38
546.26 1.367 51
544.19 1.362 49
541.99 1.357 49
539.55 1.351 61
537.48 1.345 66
535.28 1.340 51
532.84 1.334 48
530.76 1.329 57
526.12 1.317 30
475.46 1.190 41
473.39 1.185 38
471.68 1.181 53
467.90 1.171 93
466.67 1.168 68
465.58 1.165 75
465.09 1.164 72
459.72 1.151 993
453.37 1.135 1000
447.88 1.121 993
444.82 1.114 134
441.53 1.105 930
438.96 1.099 102
433.11 1.084 50
431.64 1.081 79
384.52 0.963 35
382.20 0.957 39
380.49 0.953 45
378.17 0.947 55
370.85 0.928 507
369.14 0.924 491
363.53 0.910 911
361.82 0.906 841
357.54 0.895 889
356.08 0.891 411
354.37 0.887 383
350.83 0.878 791
347.17 0.869 790
340.33 0.852 730
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| 1H NMR |
89.56 MHz |
| C6 H14 O
|
0.04 ml : 0.5 ml CDCl3
|
| 3-methyl-2-pentanol
|
|
Assign. Shift(ppm)
A *1 3.70
B *1 3.66
C 1.63
D 1.87 to 1.03
E *2 1.149
F *2 1.122
G *3 0.90
J *4 0.90
K *3 0.89
L *4 0.87
400MHZ. : HSP-41-212
|
Hz ppm Int.
337.25 3.766 42
333.50 3.724 70
330.88 3.695 48
328.38 3.667 48
327.13 3.653 76
321.94 3.595 43
320.88 3.583 31
145.63 1.627 1000
137.69 1.538 33
135.94 1.518 37
134.50 1.502 49
133.44 1.490 37
132.31 1.478 39
131.06 1.464 44
129.56 1.447 35
128.00 1.430 58
127.06 1.419 52
125.94 1.407 53
125.25 1.399 50
124.19 1.387 34
122.38 1.367 50
121.56 1.358 51
121.00 1.352 51
119.19 1.331 45
118.56 1.324 41
117.81 1.316 38
117.00 1.307 47
115.88 1.294 37
114.56 1.280 50
113.06 1.263 36
112.06 1.252 42
111.25 1.243 44
110.75 1.237 49
109.50 1.223 37
108.13 1.208 53
106.06 1.185 708
103.56 1.157 725
102.50 1.145 82
99.69 1.114 675
97.25 1.086 671
95.44 1.066 64
94.13 1.052 58
93.06 1.040 46
91.00 1.017 54
89.75 1.003 70
87.69 0.980 182
87.06 0.973 178
85.75 0.958 171
84.63 0.945 176
82.56 0.922 355
80.69 0.901 412
79.88 0.892 365
76.63 0.856 220
74.13 0.828 282
71.31 0.797 52