5-Phenylvaleric acid(2270-20-4) 1H NMR
Product Name5-Phenylvaleric acid
CAS2270-20-4
Molecular FormulaC11H14O2
Molecular Weight178.23
InChIInChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKey BYHDDXPKOZIZRV-UHFFFAOYSA-N
SmilesC1(CCCCC(O)=O)=CC=CC=C1
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MassMS-IW-9259 5-phenylvaleric acid C11H14O2 (Mass of molecular ion: 178)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.4 28.0 1.9 39.0 4.3 41.0 3.4 43.0 3.6 45.0 3.0 50.0 1.0 51.0 3.7 52.0 1.0 55.0 1.3 60.0 3.7 63.0 1.8 65.0 9.6 73.0 2.7 74.0 1.0 77.0 4.7 78.0 6.4 79.0 2.8 87.0 5.3 89.0 1.7 91.0 100.0 92.0 21.1 93.0 1.4 103.0 2.3 104.0 20.5 105.0 10.0 106.0 1.2 115.0 2.0 116.0 1.0 117.0 7.9 118.0 8.4 119.0 3.8 129.0 1.9 131.0 1.2 132.0 8.6 133.0 1.4 142.0 2.3 160.0 17.2 161.0 2.5 178.0 18.4 179.0 2.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H14 O2 0.038 g : 0.5 ml CDCl3 5-phenylvaleric acid 
Assign. Shift(ppm)
A 11.05 B 7.28 to 7.11 C 2.62 D 2.35 E 1.75 F 1.59
Hz ppm Int.658.73 7.356 61 655.82 7.323 76 653.43 7.297 79 651.04 7.270 250 650.18 7.260 141 648.99 7.247 122 646.25 7.216 1000 644.20 7.193 908 641.04 7.158 199 638.90 7.134 131 638.13 7.126 118 637.45 7.118 96 636.51 7.108 106 241.91 2.702 80 240.71 2.688 77 240.20 2.683 79 239.69 2.677 79 238.06 2.659 105 237.46 2.652 107 235.24 2.627 241 233.11 2.603 151 231.05 2.580 99 230.20 2.571 91 228.41 2.551 125 228.06 2.547 126 224.99 2.513 44 219.78 2.454 62 218.58 2.441 88 217.64 2.431 85 216.44 2.417 82 214.39 2.394 106 211.91 2.367 282 209.86 2.344 163 207.56 2.318 107 206.10 2.302 116 205.25 2.292 136 201.83 2.254 44 159.45 1.781 59 156.63 1.749 248 152.95 1.708 277 152.27 1.701 262 149.45 1.669 634 146.12 1.632 263 145.35 1.623 269 143.55 1.603 122 142.19 1.588 177 139.37 1.557 43
in CDCl3
KBr disc
nujol mull
