2-tert-Butylanthraquinone(84-47-9) MS
Product Name2-tert-Butylanthraquinone
CAS84-47-9
Molecular FormulaC18H16O2
Molecular Weight264.32
InChIInChI=1S/C18H16O2/c1-18(2,3)11-8-9-14-15(10-11)17(20)13-7-5-4-6-12(13)16(14)19/h4-10H,1-3H3
InChIKey YTPSFXZMJKMUJE-UHFFFAOYSA-N
SmilesC1=C2C(C(=O)C3=C(C2=O)C=CC=C3)=CC=C1C(C)(C)C
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MassMS-NW-2568 2-tert-butylanthraquinone C18H16O2 (Mass of molecular ion: 264)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.4 27.0 1.4 28.0 1.1 29.0 2.3 39.0 4.1 41.0 13.1 50.0 2.8 51.0 2.5 57.0 1.3 63.0 2.5 69.5 1.4 74.0 2.4 75.0 4.5 76.0 5.2 77.0 4.4 82.0 1.7 82.5 5.3 87.0 1.3 88.0 3.5 89.0 2.2 91.0 3.4 94.5 1.1 96.0 1.3 96.5 1.6 101.0 1.3 102.0 1.1 103.0 1.0 104.0 1.0 105.0 2.8 110.0 2.9 110.5 1.2 115.0 6.4 116.0 1.5 117.0 3.7 118.0 1.2 124.5 1.1 126.0 1.1 133.0 1.1 139.0 1.3 145.0 1.1 150.0 3.4 151.0 6.6 152.0 7.5 153.0 3.1 163.0 1.5 164.0 1.5 165.0 7.7 166.0 1.4 176.0 5.5 177.0 3.2 178.0 8.2 179.0 2.2 180.0 1.1 189.0 2.7 190.0 1.3 191.0 2.4 192.0 1.1 193.0 13.7 194.0 2.5 202.0 2.6 203.0 2.0 205.0 1.6 206.0 2.6 207.0 2.1 209.0 7.4 210.0 1.2 221.0 19.7 222.0 3.5 223.0 1.1 231.0 3.0 233.0 1.7 234.0 1.9 235.0 1.1 248.0 1.3 249.0 100.0 250.0 18.2 251.0 2.0 264.0 21.7 265.0 4.6
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C18 H16 O2 0.038 g : 0.5 ml CDCl3 2-tert-butylanthraquinone 
Assign. Shift(ppm)
A 8.316 B 8.28 C 8.220 D 7.820 E 7.77 F 1.418
Hz ppm Int.3324.58 8.319 73 3322.88 8.315 75 3322.51 8.314 73 3317.99 8.303 37 3317.50 8.302 41 3314.82 8.295 34 3313.96 8.293 65 3312.01 8.288 54 3310.30 8.283 55 3308.47 8.279 68 3307.37 8.276 35 3304.81 8.270 48 3289.79 8.232 69 3281.49 8.211 76 3281.13 8.211 74 3130.62 7.834 56 3128.54 7.829 54 3122.44 7.813 51 3120.36 7.808 50 3111.45 7.786 109 3108.28 7.778 64 3107.91 7.777 64 3105.83 7.772 63 3102.29 7.763 108 566.89 1.419 1000
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1H NMR 89.56 MHz C18 H16 O2 0.042 g : 0.5 ml CDCl3 2-tert-butylanthraquinone Assign. Shift(ppm)
A 8.32 B 8.29 C 8.23 D 7.80 E 7.76 F 1.42
Hz ppm Int.746.88 8.340 30 746.06 8.331 48 745.63 8.326 45 744.00 8.308 60 743.56 8.303 65 743.00 8.297 36 740.94 8.274 68 740.38 8.267 43 737.88 8.239 42 737.25 8.232 41 732.63 8.181 57 732.19 8.176 49 704.63 7.868 42 702.56 7.845 38 699.88 7.815 67 696.38 7.776 61 694.13 7.751 62 690.75 7.713 49 127.00 1.419 1000 125.00 1.396 46
in CDCl3
KBr disc
nujol mull
