異丁酸-3-苯基丙酯(103-58-2)Raman光譜
InChI:InChI=1S/C13H18O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKey: VBTAKMZSMFMLGT-UHFFFAOYSA-N
Smiles:C(OCCCC1=CC=CC=C1)(=O)C(C)C
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Mass
MS-NW-5437
3-phenylpropyl isobutyrate
C13H18O2 (Mass of molecular ion: 206)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
27.0 5.0
39.0 5.0
41.0 8.4
42.0 1.2
43.0 26.4
51.0 3.0
63.0 1.3
65.0 5.3
71.0 6.7
77.0 3.7
78.0 3.0
79.0 1.8
89.0 1.3
91.0 28.5
92.0 3.6
103.0 2.9
104.0 1.4
105.0 3.5
115.0 2.1
116.0 1.6
117.0 59.4
118.0 100.0
119.0 10.9
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR |
89.56 MHz |
C13 H18 O2
|
0.04 ml : 0.5 ml CDCl3
|
3-phenylpropyl isobutyrate
|
 |
Assign. Shift(ppm)
A 7.42 to 7.02
B 4.080
C 2.68
D 2.55
E 1.95
F 1.175
|
Hz ppm Int.
651.88 7.279 80
650.88 7.268 43
649.75 7.255 34
647.00 7.225 321
645.06 7.203 289
642.50 7.174 45
641.94 7.168 56
640.50 7.152 31
639.81 7.144 39
639.13 7.137 36
637.38 7.117 31
372.25 4.157 126
365.75 4.084 292
359.25 4.012 150
248.19 2.772 51
241.44 2.696 118
239.00 2.669 60
234.81 2.622 58
233.06 2.603 96
228.00 2.546 65
220.88 2.467 62
214.06 2.391 35
187.94 2.099 30
182.31 2.036 63
181.69 2.029 60
179.94 2.010 52
176.06 1.966 57
173.50 1.938 100
167.00 1.865 64
166.25 1.857 42
108.31 1.210 1000
101.44 1.133 821
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1H NMR |
399.65 MHz |
C13 H18 O2
|
0.05 ml : 0.5 ml CDCl3
|
3-phenylpropyl isobutyrate
|
 |
Assign. Shift(ppm)
A 7.269
B 7.18
C 7.17
D 4.078
E 2.678
F 2.541
G 1.947
J 1.171
90MHZ:HSP-03-310
|
Hz ppm Int.
2914.92 7.294 50
2914.18 7.292 66
2912.60 7.288 35
2907.96 7.277 82
2907.35 7.275 94
2906.37 7.273 131
2905.52 7.271 111
2901.98 7.262 45
2900.88 7.259 36
2899.41 7.255 124
2898.80 7.254 132
2897.46 7.250 37
2875.85 7.196 60
2874.76 7.194 70
2869.51 7.181 211
2867.68 7.176 151
2863.53 7.166 67
2861.82 7.161 152
2861.45 7.160 152
1636.23 4.095 163
1629.76 4.078 314
1623.17 4.062 165
1078.00 2.698 100
1070.68 2.680 128
1062.62 2.659 108
1029.79 2.577 35
1022.71 2.560 88
1015.75 2.542 118
1008.79 2.525 90
1001.71 2.507 39
792.11 1.983 47
785.64 1.966 119
784.30 1.963 63
783.20 1.960 44
779.30 1.950 103
777.83 1.947 107
776.61 1.944 113
772.83 1.934 38
771.24 1.930 59
770.14 1.928 118
763.67 1.911 42
471.44 1.180 1000
468.87 1.174 69
464.36 1.162 948
461.91 1.156 71