METHYL 4-ACETYLBENZOATE(3609-53-8) MS
Product NameMETHYL 4-ACETYLBENZOATE
CAS3609-53-8
Molecular FormulaC10H10O3
Molecular Weight178.18
InChIInChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
InChIKey QNTSFZXGLAHYLC-UHFFFAOYSA-N
SmilesC(OC)(=O)C1=CC=C(C(C)=O)C=C1
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MassMS-NW-6345 methyl p-acetylbenzoate C10H10O3 (Mass of molecular ion: 178)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 4.7 18.0 1.3 28.0 1.3 38.0 1.5 39.0 1.9 43.0 17.1 50.0 8.4 51.0 3.2 52.0 3.2 59.0 1.4 62.0 1.0 63.0 1.9 64.0 1.0 65.0 2.1 66.0 2.7 74.0 3.4 75.0 6.4 76.0 10.0 77.0 8.2 89.0 1.3 90.0 1.0 91.0 7.0 92.0 2.0 103.0 12.7 104.0 7.2 105.0 2.5 107.0 1.2 119.0 6.7 120.0 5.6 132.0 1.2 135.0 21.6 136.0 2.5 147.0 21.5 148.0 2.3 163.0 100.0 164.0 10.6 165.0 1.7 175.0 1.3 178.0 13.5 179.0 1.6 191.0 2.1 194.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H10 O3 0.042 g : 0.5 ml CDCl3 methyl p-acetylbenzoate 
Assign. Shift(ppm)
A 8.10 B 8.01 C 3.948 D 2.639
Hz ppm Int.732.56 8.180 54 731.69 8.170 39 730.31 8.155 24 726.19 8.109 35 723.88 8.083 194 722.88 8.072 68 720.19 8.042 69 719.19 8.031 189 716.88 8.005 37 712.75 7.959 25 711.38 7.944 38 710.50 7.934 54 353.63 3.949 949 236.38 2.640 1000
in CDCl3
KBr disc
nujol mull
