4-BENZOYLBUTYRIC ACID(1501-05-9) IR1
Product Name4-BENZOYLBUTYRIC ACID
CAS1501-05-9
Molecular FormulaC11H12O3
Molecular Weight192.21
InChIInChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
InChIKey SHKWSBAVRQZYLE-UHFFFAOYSA-N
SmilesC1(=CC=CC=C1)C(=O)CCCC(=O)O
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MassMS-NW-6325 4-benzoylbutyric acid C11H12O3 (Mass of molecular ion: 192)
Source Temperature: 190 °C Sample Temperature: 140 °C Direct, 75 eV
27.0 4.6 39.0 4.0 41.0 3.0 42.0 2.0 43.0 1.6 45.0 2.9 50.0 4.9 51.0 15.7 52.0 1.3 55.0 3.7 63.0 1.0 65.0 1.0 74.0 1.5 75.0 1.2 76.0 2.3 77.0 45.2 78.0 4.7 91.0 1.4 104.0 1.1 105.0 100.0 106.0 7.9 120.0 10.0 121.0 1.1 131.0 1.1 132.0 2.4 133.0 1.6 146.0 3.0 174.0 3.7 192.0 10.6 193.0 1.4
90 MHz in CDCl3
in DMSO-d6
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1H NMR 89.56 MHz C11 H12 O3 0.048 g : 0.5 ml CDCl3 4-benzoylbutyric acid 
Assign. Shift(ppm)
A 11.0 B 7.96 C 7.65 to 7.30 D 3.073 E 2.50 F 2.098
Hz ppm Int.979.68 10.939 68 720.76 8.048 72 720.34 8.044 73 717.77 8.015 349 716.24 7.998 447 714.70 7.981 297 710.51 7.934 477 708.29 7.909 563 685.82 7.658 52 684.36 7.642 62 678.13 7.572 214 673.08 7.516 1000 665.91 7.436 468 663.00 7.403 132 662.32 7.396 121 660.52 7.376 131 657.28 7.339 80 282.92 3.160 349 280.02 3.127 100 279.59 3.122 104 275.83 3.080 793 271.56 3.033 118 268.99 3.004 489 232.42 2.596 191 231.40 2.584 213 229.09 2.558 93 224.48 2.507 650 221.31 2.472 137 218.15 2.436 500 217.98 2.434 500 213.88 2.389 66 210.46 2.350 51 200.29 2.237 129 199.27 2.225 136 196.96 2.200 73 193.12 2.157 370 189.70 2.119 120 186.45 2.082 441 182.09 2.034 99 179.44 2.004 240 173.12 1.934 56
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in CDCl3
in DMSO-d6
KBr disc
nujol mull
