ISOBUTYRIC ACID PHENYL ESTER(20279-29-2) MS
Product NameISOBUTYRIC ACID PHENYL ESTER
CAS20279-29-2
Molecular FormulaC10H12O2
Molecular Weight164.2
InChIInChI=1S/C10H12O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey PIZOACXKIKXRDJ-UHFFFAOYSA-N
SmilesC(OC1=CC=CC=C1)(=O)C(C)C
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MassMS-IW-8105 phenyl isobutyrate C10H12O2 (Mass of molecular ion: 164)
Source Temperature: 200 °C Sample Temperature: 150 °C Direct, 75 eV
27.0 4.8 28.0 1.4 38.0 1.3 39.0 9.3 40.0 2.2 41.0 8.3 42.0 5.1 43.0 81.5 44.0 3.1 50.0 1.0 51.0 3.3 55.0 2.8 63.0 1.8 65.0 8.5 66.0 7.2 70.0 77.2 71.0 63.2 72.0 2.9 77.0 7.6 93.0 1.4 94.0 100.0 95.0 8.2 121.0 1.1 164.0 28.6 165.0 4.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H12 O2 0.05 ml : 0.5 ml CDCl3 phenyl isobutyrate 
Assign. Shift(ppm)
A 7.344 B 7.191 C 7.059 D 2.776 E 1.296
Hz ppm Int.2943.73 7.366 84 2941.77 7.361 41 2937.50 7.351 53 2936.28 7.348 148 2935.55 7.346 143 2933.23 7.340 30 2929.81 7.331 58 2927.98 7.327 143 2881.47 7.210 42 2880.25 7.207 102 2879.15 7.205 50 2874.51 7.193 37 2872.92 7.189 105 2871.34 7.185 39 2866.58 7.173 30 2865.48 7.170 53 2827.64 7.076 32 2827.15 7.075 33 2825.93 7.072 155 2824.71 7.068 195 2822.63 7.063 55 2819.21 7.055 54 2818.36 7.053 88 2817.26 7.050 166 2816.16 7.047 148 1123.90 2.813 34 1116.82 2.795 86 1109.86 2.778 117 1102.91 2.760 91 1095.83 2.742 39 521.73 1.306 943 519.41 1.300 50 514.77 1.289 1000 512.45 1.283 68
in CDCl3
liquid film
