山梨酸丁酯(7367-78-4)Raman光谱
InChI:InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+
InChIKey: SCVZKPKDMFXESQ-VSAQMIDASA-N
Smiles:C(OCCCC)(=O)/C=C/C=C/C
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Mass
MS-NW-5794
butyl trans,trans-2,4-hexadienoate
C10H16O2 (Mass of molecular ion: 168)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
15.0 1.7
26.0 2.0
27.0 15.5
28.0 3.5
29.0 25.8
31.0 1.2
38.0 2.9
39.0 32.1
40.0 6.8
41.0 63.3
42.0 3.1
43.0 7.4
50.0 1.3
51.0 3.3
52.0 2.1
53.0 2.3
55.0 6.0
56.0 7.2
57.0 8.8
63.0 1.9
65.0 11.1
66.0 15.9
67.0 92.4
68.0 11.3
69.0 2.8
70.0 1.2
71.0 1.4
81.0 2.4
82.0 1.4
83.0 1.6
84.0 4.7
93.0 1.7
94.0 2.6
95.0 100.0
96.0 7.5
97.0 91.6
98.0 5.6
99.0 1.0
111.0 4.6
112.0 51.2
113.0 16.2
114.0 10.6
123.0 1.1
139.0 1.0
153.0 2.1
168.0 15.8
169.0 2.0
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C10 H16 O2
|
0.05 ml : 0.5 ml CDCl3
|
| butyl trans,trans-2,4-hexadienoate
|
 |
Assign. Shift(ppm)
A 7.248
B 6.19
C 6.13
D 5.777
E 4.140
F 1.850
G 1.642
J 1.401
K 0.943
|
Hz ppm Int.
2909.30 7.280 135
2900.27 7.258 61
2899.17 7.255 110
2893.92 7.242 160
2884.64 7.218 69
2883.67 7.216 112
2489.38 6.229 37
2488.77 6.228 40
2488.28 6.227 36
2487.67 6.225 34
2479.13 6.204 34
2478.64 6.203 39
2475.59 6.195 35
2474.37 6.192 90
2473.63 6.190 101
2473.14 6.189 107
2472.53 6.187 109
2465.58 6.170 51
2463.50 6.165 230
2460.21 6.156 97
2459.59 6.155 160
2453.86 6.141 151
2453.25 6.139 149
2447.39 6.124 41
2444.46 6.117 35
2438.84 6.103 51
2438.23 6.101 52
2316.77 5.797 103
2316.16 5.796 175
2315.43 5.794 174
2314.82 5.793 106
2301.39 5.759 99
2300.78 5.757 151
2300.17 5.756 161
1661.25 4.157 322
1654.54 4.140 613
1647.83 4.124 313
746.83 1.869 36
742.43 1.858 430
741.70 1.856 421
736.08 1.842 474
671.39 1.680 62
664.92 1.664 153
664.18 1.662 155
661.62 1.656 67
658.33 1.648 166
657.47 1.646 194
656.37 1.643 116
654.91 1.639 119
651.61 1.631 78
649.66 1.626 168
642.94 1.609 87
579.35 1.450 49
573.73 1.436 38
571.90 1.432 133
566.28 1.417 84
564.21 1.412 182
558.84 1.399 90
556.64 1.393 197
551.51 1.380 53
549.44 1.375 137
541.99 1.357 52
387.33 0.970 55
383.91 0.961 518
376.46 0.942 1000
369.14 0.924 437
365.60 0.915 58
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| 1H NMR |
89.56 MHz |
| C10 H16 O2
|
0.04 ml : 0.5 ml CDCl3
|
| butyl trans,trans-2,4-hexadienoate
|
|
Assign. Shift(ppm)
A 7.24
B 6.20
C 6.13
D 5.775
E 4.138
F 1.85
G 1.63
J 1.30
K 0.95
CONFIRMED BY LAOCN PROGRAM.
|
Hz ppm Int.
662.31 7.396 99
661.88 7.391 96
659.38 7.363 96
657.31 7.340 88
657.00 7.336 97
654.06 7.304 89
652.13 7.282 190
651.63 7.276 132
646.94 7.224 131
646.50 7.219 125
644.38 7.195 113
642.19 7.171 124
641.50 7.163 105
638.38 7.128 114
636.69 7.110 179
636.31 7.105 155
570.81 6.374 78
557.75 6.228 174
555.81 6.207 573
554.63 6.193 280
550.69 6.149 261
549.56 6.137 440
547.63 6.115 494
543.31 6.067 82
524.94 5.862 185
524.50 5.857 276
524.00 5.851 358
523.13 5.842 141
509.19 5.686 294
508.44 5.678 231
377.31 4.213 330
376.31 4.202 152
375.06 4.188 71
372.63 4.161 89
370.81 4.141 928
364.31 4.068 453
168.56 1.883 649
168.19 1.878 586
167.88 1.875 614
167.50 1.871 685
166.63 1.861 212
165.38 1.847 507
164.31 1.835 253
163.44 1.825 748
163.00 1.821 771
162.25 1.812 514
160.94 1.798 112
157.25 1.756 69
156.50 1.748 69
156.19 1.744 70
154.63 1.727 127
152.50 1.703 104
150.56 1.682 87
148.00 1.653 225
146.88 1.641 166
145.75 1.628 177
142.63 1.593 193
141.44 1.580 281
140.31 1.567 196
139.06 1.553 192
136.50 1.525 198
135.81 1.517 214
135.31 1.511 266
134.63 1.504 190
132.44 1.479 64
130.94 1.463 143
130.13 1.453 136
129.25 1.444 224
127.50 1.424 215
126.31 1.411 63
125.25 1.399 70
123.63 1.381 157
122.13 1.364 93
120.75 1.349 200
119.63 1.336 78
119.00 1.329 92
117.31 1.310 82
114.38 1.278 166
112.94 1.262 81
107.81 1.204 80
91.81 1.026 325
90.69 1.013 496
90.00 1.005 461
89.25 0.997 205
87.63 0.979 83
85.81 0.959 74
84.25 0.941 1000
82.75 0.924 357
82.19 0.918 241
81.06 0.906 135
80.19 0.896 88
79.63 0.890 76
78.88 0.881 112
78.13 0.873 173
76.75 0.857 246
75.81 0.847 63
74.88 0.837 109
74.50 0.832 99