Menadione(58-27-5) IR1
Molecular FormulaC11H8O2
Molecular Weight172.18
InChIInChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
InChIKey MJVAVZPDRWSRRC-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C=CC=C2)C(=O)C=C1C
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MassMS-NW-1510 2-methyl-1,4-naphthoquinone C11H8O2 (Mass of molecular ion: 172)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 1.2 27.0 1.5 28.0 2.9 37.0 2.3 38.0 6.5 39.0 17.6 40.0 3.4 49.0 1.4 50.0 30.4 51.0 9.0 52.0 3.0 53.0 2.6 57.0 2.3 57.5 2.9 58.0 4.5 61.0 1.7 62.0 3.8 63.0 7.3 64.0 1.3 65.0 2.9 66.0 3.6 67.0 3.4 71.0 1.4 72.0 1.4 73.0 1.8 74.0 12.0 75.0 14.2 76.0 57.7 77.0 10.2 86.0 1.8 87.0 2.1 88.0 1.7 89.0 6.5 90.0 1.3 101.0 3.0 102.0 1.1 104.0 65.6 105.0 18.1 106.0 1.3 113.0 1.4 114.0 2.2 115.0 50.1 116.0 52.6 117.0 5.2 129.0 3.7 132.0 1.5 143.0 3.1 144.0 40.1 145.0 4.6 157.0 1.3 171.0 2.5 172.0 100.0 173.0 11.7 174.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H8 O2 0.035 g : 0.5 ml CDCl3 2-methyl-1,4-naphthoquinone 
Assign. Shift(ppm)
A 2.194 B 6.831 C 7.717 D 8.051
Hz ppm Int.728.25 8.132 105 725.00 8.096 213 723.00 8.073 119 721.94 8.061 184 719.06 8.029 255 716.06 7.996 192 711.94 7.950 49 698.63 7.801 89 694.69 7.757 388 691.31 7.719 290 688.94 7.693 265 685.56 7.655 233 681.50 7.610 40 613.81 6.854 100 612.31 6.837 253 610.75 6.820 255 609.31 6.804 105 196.94 2.199 997 195.44 2.183 1000
in CDCl3
KBr disc
nujol mull
