3-METHYLCHOLANTHRENE(56-49-5) IR2
Product Name3-METHYLCHOLANTHRENE
CAS56-49-5
Molecular FormulaC21H16
Molecular Weight268.35
InChIInChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
InChIKey PPQNQXQZIWHJRB-UHFFFAOYSA-N
SmilesC1C2C3C(C=C4C=2C=CC2=CC=CC=C42)=CC=C(C)C=3C1
-
MassMS-NW-2406 3-methyl-1,2-dihydrobenz(j)aceanthrylene C21H16 (Mass of molecular ion: 268)
Source Temperature: 240 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 1.2 18.0 6.5 28.0 1.7 87.0 1.1 105.5 1.0 106.5 1.9 112.0 1.6 113.0 3.9 117.5 1.0 118.0 1.2 118.5 3.4 119.0 1.8 119.5 4.3 120.0 1.8 124.0 1.1 125.0 5.1 125.5 1.9 126.0 12.3 126.5 7.1 127.0 1.2 130.5 2.4 131.0 1.9 131.5 6.9 132.0 3.4 132.5 6.3 133.0 7.6 133.5 2.2 134.0 7.6 134.5 1.8 224.0 1.1 226.0 1.5 237.0 1.8 239.0 3.5 250.0 4.4 251.0 2.2 252.0 23.9 253.0 22.0 254.0 4.6 261.0 1.6 262.0 1.1 263.0 7.1 264.0 2.8 265.0 17.4 266.0 32.9 267.0 27.5 268.0 100.0 269.0 22.4 270.0 2.6 282.0 4.2 283.0 1.0
400 MHz in CDCl3
-
1H NMR 399.65 MHz C21 H16 14.9 mg : 0.5 ml CDCl3 3-methyl-1,2-dihydrobenz(j)aceanthrylene 
Assign. Shift(ppm)
A 8.886 B 8.785 C 7.807 D 7.74 E 7.72 F 7.624 G 7.56 J 7.559 K 7.330 L *1 3.655 M *1 3.376 N 2.418 J(C,G)=7.7HZ. J(C,F)=1.6HZ. CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.3551.76 8.888 254 3551.39 8.887 254 3515.38 8.797 142 3514.89 8.795 141 3507.20 8.776 149 3506.71 8.775 150 3125.00 7.820 139 3123.41 7.816 141 3117.31 7.801 165 3115.72 7.797 173 3097.17 7.750 168 3087.65 7.726 290 3084.11 7.718 35 3083.74 7.717 34 3078.49 7.703 258 3077.88 7.702 256 3075.44 7.696 32 3074.95 7.695 33 3056.27 7.648 79 3054.81 7.644 92 3049.19 7.630 143 3047.85 7.627 169 3046.63 7.624 100 3041.14 7.610 145 3039.55 7.606 135 3028.56 7.579 172 3027.22 7.575 190 3024.90 7.569 272 3021.48 7.561 156 3020.87 7.559 200 3020.14 7.557 174 3019.65 7.556 186 3015.87 7.547 212 3013.79 7.542 126 3012.57 7.539 111 2933.35 7.340 254 2924.93 7.319 232 1467.53 3.673 139 1467.29 3.672 139 1461.55 3.658 165 1458.86 3.651 120 1458.37 3.650 121 1455.57 3.643 180 1355.35 3.392 154 1354.49 3.390 139 1352.54 3.385 110 1352.05 3.384 114 1351.68 3.383 114 1350.59 3.380 129 1349.37 3.377 147 1348.63 3.375 152 1345.46 3.367 99 1343.75 3.363 122 1343.14 3.361 122 966.55 2.419 1000
KBr disc
nujol mull
