4-Acetylbenzoic acid(586-89-0) IR1
Product Name4-Acetylbenzoic acid
CAS586-89-0
Molecular FormulaC9H8O3
Molecular Weight164.16
InChIInChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey QBHDSQZASIBAAI-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(C(C)=O)C=C1
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MassMS-NW-8181 p-acetylbenzoic acid C9H8O3 (Mass of molecular ion: 164)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 1.1 18.0 2.9 28.0 1.2 39.0 4.4 43.0 13.5 50.0 4.9 51.0 4.4 52.0 1.2 53.0 1.0 63.0 1.1 65.0 24.2 66.0 1.8 74.0 2.2 75.0 3.9 76.0 4.8 77.0 2.6 91.0 2.0 93.0 3.7 103.0 2.0 104.0 2.9 105.0 1.3 119.0 1.2 121.0 28.1 122.0 2.4 147.0 2.6 149.0 100.0 150.0 8.9 151.0 1.0 164.0 27.8 165.0 2.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H8 O3 0.040 g : 0.5 ml DMSO-d6 p-acetylbenzoic acid 
Assign. Shift(ppm)
A 13.3 B 8.07 C 2.644
Hz ppm Int.723.05 8.074 1000 236.91 2.646 801 231.25 2.583 26
in DMSO-d6
KBr disc
nujol mull
