3,5-DI-TERT-BUTYL-O-BENZOQUINONE(3383-21-9) IR2
Product Name3,5-DI-TERT-BUTYL-O-BENZOQUINONE
CAS3383-21-9
Molecular FormulaC14H20O2
Molecular Weight220.31
InChIInChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
InChIKey NOUZOVBGCDDMSX-UHFFFAOYSA-N
SmilesC1(=O)C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O
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MassMS-NW-6545 3,5-di-tert-butyl-o-benzoquinone C14H20O2 (Mass of molecular ion: 220)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.6 18.0 2.1 27.0 8.1 28.0 1.7 29.0 22.1 38.0 1.2 39.0 15.4 40.0 2.6 41.0 41.2 42.0 1.9 43.0 4.8 50.0 2.8 51.0 8.4 52.0 3.0 53.0 6.9 55.0 7.5 56.0 2.4 57.0 75.3 58.0 3.6 63.0 3.3 64.0 1.6 65.0 8.3 66.0 2.2 67.0 6.6 69.0 2.8 75.0 1.0 77.0 11.2 78.0 2.9 79.0 7.3 80.0 1.4 81.0 2.2 83.0 1.3 89.0 1.1 91.0 22.7 92.0 4.1 93.0 21.6 94.0 2.4 95.0 2.1 103.0 2.5 104.0 1.1 105.0 7.1 106.0 2.0 107.0 9.3 108.0 59.5 109.0 6.3 115.0 2.3 117.0 2.6 119.0 10.5 120.0 2.3 121.0 10.3 122.0 3.4 123.0 2.3 131.0 1.1 133.0 8.9 134.0 9.9 135.0 9.2 136.0 14.1 137.0 6.3 147.0 2.0 148.0 1.3 149.0 100.0 150.0 12.6 151.0 1.7 159.0 1.3 161.0 1.2 162.0 1.8 163.0 1.3 164.0 45.3 165.0 5.6 177.0 20.9 178.0 2.9 191.0 1.3 192.0 39.9 193.0 6.1 205.0 1.1 207.0 9.1 208.0 1.5 222.0 2.3
parameter in CDCl3
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1H NMR 300 MHz C14 H20 O2 0.043 g : 0.5 ml CDCl3 3,5-di-tert-butyl-o-benzoquinone 
Parameter ppm Hz
D(A) 6.946 D(B) 6.211 J(A,B) 2.3 D(C) *1 1.274 D(D) *1 1.235
Hz ppm Int.2084.97 6.950 43 2082.70 6.942 44 1864.46 6.215 40 1862.18 6.207 40 382.20 1.274 1000 370.58 1.235 1000
in CDCl3
KBr disc
nujol mull
