己二酸二(2-乙基己)酯(103-23-1)核磁圖(1HNMR)
InChI:InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChIKey: SAOKZLXYCUGLFA-UHFFFAOYSA-N
Smiles:C(OCC(CC)CCCC)(=O)CCCCC(OCC(CC)CCCC)=O
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Mass
MS-NW-5535
di-2-ethylhexyl adipate
C22H42O4 (Mass of molecular ion: 370)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
18.0 1.0
27.0 4.5
28.0 2.2
29.0 9.8
39.0 2.9
41.0 18.7
42.0 4.8
43.0 20.7
53.0 1.2
54.0 1.4
55.0 23.3
56.0 10.8
57.0 41.9
58.0 2.1
59.0 1.8
67.0 1.2
68.0 1.5
69.0 7.4
70.0 35.1
71.0 29.7
72.0 1.8
73.0 1.3
82.0 2.4
83.0 13.6
84.0 8.3
85.0 1.4
87.0 5.7
97.0 1.3
100.0 5.1
101.0 8.1
102.0 2.7
111.0 10.8
112.0 27.0
113.0 16.0
114.0 1.4
128.0 4.4
129.0 100.0
130.0 7.1
131.0 1.1
142.0 2.1
146.0 2.5
147.0 14.3
148.0 1.1
199.0 1.4
212.0 1.5
241.0 7.0
242.0 1.2
259.0 2.7
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C22 H42 O4
|
0.04 ml : 0.5 ml CDCl3
|
| di-2-ethylhexyl adipate
|
 |
Assign. Shift(ppm)
A *1 3.99
B *1 3.98
C 2.32
D 1.66
E 1.54 to 1.14
F 0.90
|
Hz ppm Int.
359.69 4.017 458
354.25 3.956 481
215.19 2.403 63
214.56 2.396 61
214.19 2.392 61
213.50 2.384 55
212.88 2.377 55
211.19 2.359 72
210.56 2.352 66
208.56 2.329 205
206.69 2.308 119
204.44 2.283 69
202.69 2.264 84
201.88 2.255 100
155.81 1.740 92
152.38 1.702 110
152.06 1.698 110
151.56 1.693 105
148.75 1.661 241
145.63 1.627 117
144.88 1.618 125
141.69 1.583 98
139.81 1.562 60
139.13 1.554 53
138.81 1.550 51
138.44 1.546 53
136.06 1.520 57
134.38 1.501 86
133.06 1.486 65
131.75 1.472 57
131.06 1.464 56
129.19 1.443 90
127.38 1.423 215
122.06 1.363 154
121.75 1.360 151
119.63 1.336 273
117.50 1.312 446
117.38 1.311 446
114.50 1.279 647
113.38 1.266 674
109.13 1.219 125
107.94 1.206 157
105.31 1.176 65
104.81 1.171 61
103.75 1.159 53
103.06 1.151 49
102.13 1.141 48
101.63 1.135 46
100.38 1.121 47
92.19 1.030 55
90.00 1.005 46
86.00 0.961 399
82.00 0.916 140
79.56 0.889 1000
71.94 0.804 185
70.00 0.782 99
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| 1H NMR |
399.65 MHz |
| C22 H42 O4
|
0.04 ml : 0.5 ml CDCl3
|
| di-2-ethylhexyl adipate
|
|
Assign. Shift(ppm)
A *1 4.00
B *1 3.99
C 2.332
D 1.670
E 1.565
F 1.35
G 1.34 to 1.23
J 0.90
K 0.89
J(A,B)=10.9HZ. J(A,E)=5.8HZ. J(B,E)=6.0HZ.
|
Hz ppm Int.
1609.38 4.027 43
1603.64 4.013 52
1598.51 4.000 286
1596.07 3.994 313
1592.77 3.986 298
1590.09 3.979 302
1585.21 3.967 44
1579.22 3.952 41
941.89 2.357 41
938.96 2.350 109
937.74 2.347 113
936.40 2.344 111
934.57 2.339 138
931.88 2.332 273
925.90 2.317 115
924.80 2.315 130
921.88 2.307 42
677.49 1.696 41
674.56 1.688 121
673.34 1.685 106
670.53 1.678 160
667.36 1.670 328
664.18 1.662 156
661.62 1.656 94
660.28 1.653 113
657.35 1.645 33
631.84 1.581 60
625.85 1.566 86
619.75 1.551 72
613.77 1.536 35
556.40 1.393 58
555.05 1.389 66
548.58 1.373 181
547.73 1.371 176
542.36 1.358 162
541.02 1.354 277
534.67 1.338 177
533.69 1.336 225
530.15 1.327 108
526.49 1.318 166
525.39 1.315 150
521.85 1.306 249
516.97 1.294 419
514.77 1.289 697
513.67 1.286 729
503.17 1.260 75
375.24 0.939 38
363.40 0.910 597
357.79 0.896 616
355.83 0.891 1000
350.83 0.878 275
348.39 0.872 466