2,4,6-Trimethylbenzoic acid(480-63-7) MS
Product Name2,4,6-Trimethylbenzoic acid
CAS480-63-7
Molecular FormulaC10H12O2
Molecular Weight164.2
InChIInChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChIKey FFFIRKXTFQCCKJ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=C(C)C=C(C)C=C1C
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MassMS-IW-4860 2,4,6-trimethylbenzoic acid C10H12O2 (Mass of molecular ion: 164)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.5 27.0 2.6 39.0 6.8 41.0 5.7 43.0 2.2 50.0 2.1 51.0 7.0 51.5 1.0 52.0 2.3 53.0 3.3 57.0 1.0 57.5 2.8 58.0 4.6 62.0 1.1 63.0 3.7 65.0 6.1 65.5 1.7 66.0 1.7 67.0 1.0 73.0 4.6 73.5 1.0 74.0 1.7 75.0 1.3 77.0 12.2 78.0 4.5 79.0 4.6 82.0 2.0 89.0 1.6 91.0 19.2 92.0 2.4 93.0 2.0 102.0 1.7 103.0 11.1 104.0 4.1 105.0 9.8 115.0 7.6 116.0 2.3 117.0 23.9 118.0 36.1 119.0 44.2 120.0 5.1 121.0 1.4 133.0 1.3 135.0 1.0 146.0 100.0 147.0 42.7 148.0 6.5 149.0 4.8 163.0 3.0 164.0 80.3 165.0 9.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H12 O2 0.047 g : 0.5 ml CDCl3 2,4,6-trimethylbenzoic acid 
Assign. Shift(ppm)
A 12.25 B 6.875 C 2.420 D 2.284
Hz ppm Int.1097.25 12.252 57 616.09 6.880 207 615.49 6.873 210 216.70 2.420 1000 204.57 2.285 422
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
