乙酸-3-苯基丙酯(122-72-5)Raman光譜
InChI:InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey: JRJGKUTZNBZHNK-UHFFFAOYSA-N
Smiles:C1(=CC=CC=C1)CCCOC(=O)C
-
Mass
MS-NW-5439
3-phenylpropyl acetate
C11H14O2 (Mass of molecular ion: 178)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
15.0 3.5
27.0 2.8
39.0 5.3
41.0 2.6
43.0 39.8
44.0 1.1
50.0 1.8
51.0 5.4
52.0 1.4
63.0 2.3
65.0 7.4
77.0 6.4
78.0 4.8
79.0 3.5
89.0 1.6
90.0 1.2
91.0 39.0
92.0 5.6
103.0 5.4
104.0 2.2
105.0 9.3
106.0 1.0
115.0 3.7
116.0 2.1
117.0 80.0
118.0 100.0
119.0 9.9
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C11 H14 O2
|
0.04 ml : 0.5 ml CDCl3
|
| 3-phenylpropyl acetate
|
 |
Assign. Shift(ppm)
A 7.43 to 7.03
B 4.077
C 2.673
D 2.034
E 1.95
|
Hz ppm Int.
651.88 7.279 63
650.94 7.269 36
647.06 7.225 253
645.13 7.204 216
642.56 7.175 31
642.00 7.169 40
371.94 4.153 91
365.38 4.080 201
358.88 4.008 106
248.00 2.770 39
241.06 2.692 87
238.69 2.666 44
232.75 2.599 71
182.13 2.034 1000
180.38 2.015 51
179.81 2.008 51
175.88 1.964 46
173.31 1.936 77
166.81 1.863 51
166.06 1.855 32
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| 1H NMR |
399.65 MHz |
| C11 H14 O2
|
0.05 ml : 0.5 ml CDCl3
|
| 3-phenylpropyl acetate
|
|
Assign. Shift(ppm)
A 7.261
B 7.17
C 7.16
D 4.063
E 2.664
F 2.017
G 1.932
|
Hz ppm Int.
2911.50 7.286 64
2910.64 7.283 83
2909.06 7.280 43
2904.42 7.268 109
2903.81 7.266 119
2902.95 7.264 162
2898.44 7.253 54
2897.34 7.250 47
2895.87 7.247 153
2895.39 7.245 162
2872.44 7.188 74
2871.34 7.185 84
2866.09 7.172 262
2864.62 7.168 181
2864.26 7.167 182
2860.11 7.157 83
2858.28 7.152 189
2857.91 7.152 189
1630.49 4.080 186
1624.02 4.064 352
1617.43 4.048 187
1072.39 2.684 125
1065.06 2.665 162
1057.01 2.645 136
806.15 2.018 1000
802.37 2.008 35
786.50 1.968 60
780.03 1.952 143
778.69 1.949 82
777.59 1.946 55
773.56 1.936 123
772.09 1.932 137
771.00 1.930 143
767.09 1.920 48
765.50 1.916 75
764.53 1.913 146
757.93 1.897 54