THYMOQUINONE(490-91-5) IR1
Product NameTHYMOQUINONE
CAS490-91-5
Molecular FormulaC10H12O2
Molecular Weight164.2
InChIInChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
InChIKey KEQHJBNSCLWCAE-UHFFFAOYSA-N
SmilesC1(=O)C=C(C(C)C)C(=O)C=C1C
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MassMS-NW-1437 2-isopropyl-5-methyl-p-benzoquinone C10H12O2 (Mass of molecular ion: 164)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.7 26.0 1.7 27.0 15.9 28.0 2.5 29.0 1.6 37.0 1.4 38.0 5.1 39.0 36.9 40.0 22.9 41.0 17.7 42.0 2.1 43.0 9.9 50.0 4.8 51.0 10.7 52.0 7.1 53.0 21.6 54.0 2.2 55.0 6.7 62.0 1.6 63.0 3.5 64.0 1.1 65.0 8.1 66.0 5.2 67.0 13.6 68.0 19.1 69.0 6.5 74.0 1.1 77.0 21.2 78.0 4.5 79.0 8.4 80.0 3.6 81.0 8.2 82.0 1.3 91.0 20.4 92.0 2.9 93.0 46.9 94.0 5.1 95.0 6.5 96.0 8.6 103.0 5.8 105.0 1.6 106.0 1.0 107.0 6.5 108.0 13.9 109.0 2.7 115.0 1.5 117.0 4.4 118.0 1.5 119.0 1.9 120.0 1.4 121.0 49.2 122.0 5.8 123.0 4.1 124.0 1.4 131.0 2.8 135.0 6.4 136.0 47.9 137.0 5.5 145.0 2.2 146.0 1.0 147.0 3.1 149.0 38.7 150.0 4.1 151.0 3.4 163.0 2.9 164.0 100.0 165.0 11.4 166.0 2.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H12 O2 0.038 g : 0.5 ml CDCl3 2-isopropyl-5-methyl-p-benzoquinone 
Assign. Shift(ppm)
A 6.589 B 6.520 C 3.02 D 2.037 E 1.131
Hz ppm Int.592.56 6.617 53 590.94 6.599 167 589.38 6.581 170 587.75 6.563 60 584.56 6.528 185 583.31 6.514 188 278.56 3.111 32 277.38 3.098 30 271.75 3.035 43 270.63 3.022 41 264.88 2.958 38 263.63 2.944 35 183.25 2.047 621 181.63 2.029 626 104.50 1.167 1000 102.38 1.144 50 99.81 1.115 24 97.63 1.091 894 95.50 1.067 48
in CDCl3
CCl4 solution
KBr disc
nujol mull
