ETHYL MANDELATE(4358-88-7) Raman
Product NameETHYL MANDELATE
CAS4358-88-7
Molecular FormulaC10H12O3
Molecular Weight180.2
InChIInChI=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
SmilesC1(C=CC=CC=1)C(O)C(=O)OCC
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MassMS-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
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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
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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
in CDCl3
liquid film
4880 A,200 M,powder
