3-METHYL-2-PHENYLVALERIC ACID(7782-37-8) MS
Product Name3-METHYL-2-PHENYLVALERIC ACID
CAS7782-37-8
Molecular FormulaC12H16O2
Molecular Weight192.25
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MassMS-NW-9500 3-methyl-2-phenylvaleric acid C12H16O2 (Mass of molecular ion: 192)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.1 27.0 2.1 29.0 7.5 39.0 3.4 41.0 9.6 51.0 2.6 55.0 1.0 57.0 10.9 63.0 1.7 65.0 2.9 77.0 4.6 78.0 1.4 79.0 3.5 89.0 2.4 90.0 6.2 91.0 37.3 92.0 4.8 103.0 1.4 105.0 4.8 107.0 1.9 115.0 4.5 116.0 1.9 117.0 6.7 118.0 34.7 119.0 3.3 131.0 1.7 136.0 100.0 137.0 9.2 144.0 8.2 145.0 1.7 173.0 5.4 174.0 1.0 192.0 2.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H16 O2 0.031 g : 0.5 ml CDCl3 3-methyl-2-phenylvaleric acid 
Assign. Shift(ppm)
A 12. B 7.33 to 7.26 C 3.250 D 2.14 E *1 1.603 F *1 1.22 G *2 1.043 J *3 0.944 K *1 0.88 L *3 0.768 M *2 0.662 assigned by C-H COSY. optical isomers J(E,D)=3.3 Hz J(E,F)=-13.0 Hz J(E,J)=7.5 Hz
Hz ppm Int.2937.07 7.350 108 2935.06 7.345 164 2934.14 7.342 148 2931.95 7.337 171 2928.65 7.329 457 2926.82 7.324 771 2925.54 7.321 1000 2924.44 7.318 676 2922.06 7.312 236 2919.67 7.306 456 2918.94 7.304 740 2918.03 7.302 593 2916.01 7.297 179 2913.08 7.290 164 2911.98 7.287 238 2911.07 7.285 295 2910.33 7.283 204 2907.58 7.276 191 2907.04 7.274 210 2905.57 7.271 256 2905.02 7.269 245 2903.56 7.266 141 2902.27 7.263 171 2899.34 7.255 209 2898.61 7.253 236 2895.68 7.246 63 2894.95 7.244 70 2893.85 7.241 80 2892.02 7.237 316 2890.55 7.233 53 2890.00 7.232 50 1305.24 3.266 243 1304.15 3.264 283 1293.70 3.238 314 869.86 2.177 46 869.13 2.175 46 865.83 2.167 60 864.55 2.164 64 862.90 2.160 81 861.07 2.155 74 859.23 2.150 87 857.95 2.147 84 856.30 2.143 84 853.92 2.137 96 852.82 2.134 80 851.54 2.131 70 850.44 2.128 81 848.43 2.123 63 847.33 2.121 66 846.23 2.118 56 843.66 2.111 53 839.64 2.101 32 654.09 1.637 42 650.79 1.629 44 646.58 1.618 52 643.28 1.610 54 640.72 1.604 60 637.24 1.595 56 633.21 1.585 57 629.91 1.577 52 503.71 1.261 58 502.43 1.258 35 497.85 1.246 65 496.38 1.243 82 494.73 1.238 94 490.34 1.227 98 489.05 1.224 81 487.41 1.220 109 484.29 1.212 70 482.83 1.209 95 481.36 1.205 102 476.97 1.194 63 475.68 1.191 56 474.03 1.187 91 466.89 1.169 36 420.37 1.052 747 413.96 1.036 730 404.98 1.014 33 384.65 0.963 446 377.32 0.945 961 370.00 0.926 395 364.32 0.912 41 363.04 0.909 50 361.57 0.905 75 359.92 0.901 54 356.99 0.894 39 355.16 0.889 71 352.60 0.883 64 350.40 0.877 37 348.02 0.871 79 346.18 0.867 58 341.42 0.855 46 339.04 0.849 50 313.76 0.786 366 306.44 0.767 659 299.11 0.749 238 268.16 0.671 858 261.38 0.655 860
in CDCl3
KBr disc
nujol mull
