3-Phenylglutaric acid(4165-96-2) MS
Product Name3-Phenylglutaric acid
CAS4165-96-2
Molecular FormulaC11H12O4
Molecular Weight208.21
InChIInChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChIKey RZOKZOYSUCSPDF-UHFFFAOYSA-N
SmilesC(O)(=O)CC(C1=CC=CC=C1)CC(O)=O
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MassMS-NW-6904 3-phenylglutaric acid C11H12O4 (Mass of molecular ion: 208)
Source Temperature: 220 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 1.0 27.0 5.0 29.0 1.4 31.0 1.1 38.0 1.2 39.0 11.5 40.0 1.1 41.0 4.7 42.0 2.6 43.0 6.0 45.0 6.0 50.0 5.6 51.0 15.1 52.0 3.8 53.0 2.2 54.0 1.1 55.0 1.3 56.0 1.1 57.5 1.0 58.0 1.3 60.0 1.6 62.0 1.5 63.0 5.4 64.0 1.2 65.0 6.1 74.0 2.3 75.0 2.3 76.0 2.8 77.0 28.8 78.0 23.5 79.0 26.8 80.0 2.0 82.0 10.4 89.0 2.8 91.0 17.1 92.0 25.3 93.0 2.3 102.0 4.6 103.0 24.6 104.0 49.6 105.0 20.5 106.0 2.9 107.0 44.1 108.0 3.7 115.0 10.9 116.0 4.3 117.0 12.2 118.0 4.1 119.0 1.0 120.0 1.2 121.0 1.9 131.0 7.9 132.0 1.1 133.0 7.4 134.0 54.2 135.0 6.0 144.0 1.1 145.0 1.2 147.0 3.2 148.0 1.9 149.0 2.4 161.0 1.2 162.0 100.0 163.0 11.4 164.0 1.6 185.0 1.4 186.0 4.3 190.0 27.1 191.0 5.2 208.0 12.1 209.0 1.7
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C11 H12 O4 0.040 g : 0.5 ml DMSO-d6 3-phenylglutaric acid 
Assign. Shift(ppm)
A 12. B 7.27 C 7.19 D 3.429 E *1 2.642 F *1 2.525
Hz ppm Int.2908.13 7.277 432 2907.22 7.275 415 2903.37 7.265 1000 2898.61 7.253 61 2877.91 7.202 58 2873.52 7.191 75 2869.30 7.180 86 2866.56 7.173 39 2864.17 7.167 54 1069.33 2.676 126 1062.92 2.660 127 1053.39 2.636 223 1046.98 2.620 206 1020.42 2.554 221 1011.81 2.532 212 1004.67 2.514 134 1002.84 2.510 38 996.06 2.493 170
KBr disc
nujol mull
