乙基 DL-扁桃酸鹽(4358-88-7)Raman光譜
InChI:InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKey: SAXHIDRUJXPDOD-UHFFFAOYSA-N
Smiles:C1(C=CC=CC=1)C(O)C(=O)OCC
-
Mass
MS-NW-2739
ethyl DL-mandelate
C10H12O3 (Mass of molecular ion: 180)
Source Temperature: 280 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
27.0 4.1
28.0 3.8
29.0 7.3
31.0 2.0
39.0 2.1
45.0 1.1
50.0 2.3
51.0 7.0
52.0 1.8
53.0 1.3
63.0 1.1
77.0 25.6
78.0 4.4
79.0 43.8
80.0 3.0
89.0 1.1
90.0 1.3
91.0 1.1
105.0 14.4
106.0 3.6
107.0 100.0
108.0 7.8
118.0 1.0
180.0 4.7
400 MHz in CDCl3
90 MHz in CDCl3
-
| 1H NMR |
399.65 MHz |
| C10 H12 O3
|
0.05 ml : 0.5 ml CDCl3
|
| ethyl DL-mandelate
|
 |
Assign. Shift(ppm)
A 7.41
B 7.32
C 7.29
D 5.144
E *1 4.201
F *1 4.120
G 3.95
J 1.171
|
Hz ppm Int.
2965.33 7.420 194
2963.62 7.416 249
2961.55 7.411 98
2957.03 7.400 325
2956.54 7.398 308
2955.69 7.396 318
2953.13 7.390 62
2935.55 7.346 123
2933.47 7.341 142
2931.64 7.336 80
2929.32 7.330 83
2926.88 7.324 392
2925.29 7.320 167
2921.02 7.309 149
2919.43 7.305 277
2918.21 7.302 182
2916.38 7.298 264
2914.79 7.294 149
2912.60 7.288 80
2909.55 7.281 175
2905.76 7.271 40
2903.93 7.267 39
2902.34 7.263 57
2901.00 7.259 33
2055.79 5.144 473
1696.90 4.246 38
1689.70 4.228 114
1686.04 4.219 70
1682.62 4.211 117
1678.96 4.202 202
1675.42 4.193 47
1671.75 4.184 202
1664.67 4.166 72
1661.25 4.157 70
1654.17 4.140 197
1650.51 4.130 45
1647.09 4.122 197
1643.43 4.113 116
1639.89 4.104 72
1636.23 4.095 114
1629.15 4.077 41
1578.86 3.951 65
475.22 1.190 582
468.14 1.172 1000
463.99 1.161 45
460.94 1.154 574
-
| 1H NMR |
89.56 MHz |
| C10 H12 O3
|
0.04 ml : 0.5 ml CDCl3
|
| ethyl DL-mandelate
|
|
Assign. Shift(ppm)
A 7.75 to 7.17
B 5.143
C 4.19
D 3.62
E 1.197
|
Hz ppm Int.
684.25 7.641 30
683.69 7.634 33
683.31 7.630 33
681.06 7.605 34
668.94 7.470 46
666.75 7.445 89
664.81 7.424 68
661.88 7.391 185
660.13 7.371 454
658.38 7.352 516
657.75 7.345 518
657.13 7.338 386
654.94 7.313 206
654.56 7.309 213
653.44 7.297 160
652.44 7.285 91
649.63 7.254 56
648.56 7.242 80
460.56 5.143 374
387.06 4.322 64
384.56 4.294 60
383.31 4.280 30
379.81 4.241 177
377.50 4.216 171
372.63 4.161 192
370.44 4.137 177
366.63 4.094 35
365.44 4.081 80
363.44 4.059 68
324.13 3.620 199
114.06 1.274 459
109.31 1.221 32
107.00 1.195 1000
99.81 1.115 408