3,5,5-三甲基-1-己醇(3452-97-9)紅外圖譜(IR1)
InChI:InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChIKey: BODRLKRKPXBDBN-UHFFFAOYSA-N
Smiles:C(O)CC(C)CC(C)(C)C
-
Mass
MS-NW-5394
3,5,5-trimethyl-1-hexanol
C9H20O (Mass of molecular ion: 144)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 6.6
28.0 1.5
29.0 14.2
31.0 6.3
39.0 6.5
40.0 1.3
41.0 31.7
42.0 5.2
43.0 18.1
45.0 1.6
53.0 1.7
55.0 20.5
56.0 29.9
57.0 100.0
58.0 4.9
67.0 1.1
68.0 1.0
69.0 28.9
70.0 9.1
71.0 7.3
83.0 6.8
84.0 1.1
85.0 3.0
86.0 1.6
87.0 7.4
98.0 1.1
111.0 6.1
129.0 4.1
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C9 H20 O
|
0.04 ml : 0.5 ml CDCl3
|
| 3,5,5-trimethyl-1-hexanol
|
 |
Assign. Shift(ppm)
A 3.66
B 1.78 to 1.05
C 1.41
D 0.91
E 0.900
|
Hz ppm Int.
334.56 3.736 38
327.81 3.661 62
321.19 3.587 36
140.75 1.572 23
134.19 1.499 32
126.19 1.409 230
107.88 1.205 27
104.25 1.165 30
103.63 1.158 34
97.81 1.093 23
87.38 0.976 87
82.44 0.921 31
80.56 0.900 1000
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| 1H NMR |
399.65 MHz |
| C9 H20 O
|
0.05 ml : 0.5 ml CDCl3
|
| 3,5,5-trimethyl-1-hexanol
|
|
Assign. Shift(ppm)
A 3.64
B 2.27
C *1 1.63
D *1 1.58
E 1.41
F *2 1.226
G *2 1.079
J 0.937
K 0.899
J(E,F)=3.4HZ. J(E,G)=6.2HZ. J(F,G)=13.9HZ.
J(E,J)=6.6HZ. J(A,B)=4.1HZ.
|
Hz ppm Int.
1455.32 3.642 45
1451.42 3.632 47
905.15 2.265 48
641.85 1.607 31
638.79 1.599 42
632.93 1.584 34
626.10 1.567 40
570.19 1.427 36
563.96 1.412 40
563.11 1.410 31
499.88 1.251 37
496.46 1.243 36
485.96 1.216 58
482.54 1.208 56
439.94 1.101 62
433.72 1.086 56
426.03 1.067 42
419.80 1.051 44
377.81 0.946 287
371.22 0.929 282
368.65 0.923 42
359.25 0.899 1000