2-tert-Butyl-1,4-benzoquinone(3602-55-9) IR2
Product Name2-tert-Butyl-1,4-benzoquinone
CAS3602-55-9
Molecular FormulaC10H12O2
Molecular Weight164.2
InChIInChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChIKey NCCTVAJNFXYWTM-UHFFFAOYSA-N
SmilesC1(=O)C=CC(=O)C=C1C(C)(C)C
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MassMS-KW-0282 tert-butyl-p-benzoquinone C10H12O2 (Mass of molecular ion: 164)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.2 26.0 12.3 27.0 15.2 28.0 4.0 29.0 12.6 37.0 1.2 38.0 4.0 39.0 35.4 40.0 7.0 41.0 42.9 42.0 2.6 43.0 26.3 44.0 1.1 45.0 1.2 50.0 7.2 51.0 19.4 52.0 11.9 53.0 24.7 54.0 31.1 55.0 19.8 56.0 6.0 57.0 14.6 58.0 1.1 60.0 1.0 61.0 1.1 62.0 3.0 63.0 6.5 64.0 2.1 65.0 15.5 66.0 9.4 67.0 21.8 68.0 3.0 69.0 3.0 71.0 1.0 74.0 2.0 75.0 1.2 77.0 44.8 78.0 9.9 79.0 17.1 80.0 5.5 81.0 10.9 82.0 20.7 83.0 1.8 89.0 1.5 91.0 30.9 92.0 5.2 93.0 43.5 94.0 30.3 95.0 12.5 96.0 2.5 103.0 8.6 104.0 1.2 105.0 5.3 106.0 6.0 107.0 15.8 108.0 16.3 109.0 8.0 110.0 5.4 115.0 2.9 117.0 4.3 118.0 2.5 119.0 5.1 120.0 3.2 121.0 80.2 122.0 24.4 123.0 14.3 124.0 3.2 131.0 5.2 132.0 1.2 133.0 1.6 134.0 1.2 135.0 19.9 136.0 31.1 137.0 3.6 145.0 3.5 146.0 5.2 147.0 15.0 148.0 3.0 149.0 100.0 150.0 10.3 151.0 7.0 161.0 2.8 162.0 3.8 163.0 3.7 164.0 74.1 165.0 8.9 166.0 3.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C10H12O2 0.040 g : 0.5 ml CDCl3 tert-butyl-p-benzoquinone 
Assign. Shift(ppm)
A 6.686 B 6.603 C 1.290
Hz ppm Int.2673.71 6.688 236 2672.49 6.685 264 2640.87 6.606 72 2639.65 6.603 107 2638.43 6.600 60 515.63 1.290 1000 508.31 1.272 12
in CDCl3
KBr disk
Nujol
