1,5,9,13-TETRATHIACYCLOHEXADECANE-3,11-DIOL(109909-33-3) 13C NMR
Product Name1,5,9,13-TETRATHIACYCLOHEXADECANE-3,11-DIOL
CAS109909-33-3
Molecular FormulaC12H24O2S4
Molecular Weight328.58
-
MassMS-IW-0024 1,5,9,13-tetrathiacyclohexadecane-3,11-diol C12H24O2S4 (Mass of molecular ion: 328)
Source Temperature: 220 °C Sample Temperature: 150 °C Direct, 75 eV
27.0 1.5 29.0 1.4 39.0 2.3 41.0 12.5 42.0 1.4 43.0 3.9 44.0 1.2 45.0 8.6 46.0 4.9 47.0 6.8 55.0 2.0 57.0 2.3 58.0 1.9 59.0 3.4 60.0 5.3 61.0 14.8 64.0 1.4 71.0 1.3 72.0 2.1 73.0 22.6 74.0 6.9 75.0 11.0 76.0 4.3 77.0 1.1 78.0 1.6 79.0 1.2 81.0 1.1 85.0 2.9 86.0 2.0 87.0 10.3 88.0 4.5 89.0 19.0 90.0 2.8 91.0 3.4 97.0 1.4 99.0 2.7 101.0 2.0 103.0 3.8 104.0 3.0 105.0 7.9 106.0 52.2 107.0 13.4 108.0 6.7 109.0 1.2 111.0 1.7 112.0 4.7 113.0 5.0 114.0 2.9 115.0 7.4 116.0 1.0 117.0 14.3 118.0 2.1 119.0 21.8 120.0 8.6 121.0 58.0 122.0 17.5 123.0 7.3 124.0 1.7 129.0 5.9 130.0 2.4 131.0 9.5 132.0 2.6 133.0 3.0 135.0 5.0 136.0 2.1 137.0 1.0 139.0 1.0 145.0 17.5 146.0 14.9 147.0 20.8 148.0 4.4 149.0 26.7 150.0 2.4 151.0 2.7 161.0 5.3 162.0 2.0 163.0 26.6 164.0 8.9 165.0 32.4 166.0 3.4 167.0 3.0 171.0 1.4 179.0 5.1 181.0 19.8 182.0 1.9 183.0 2.7 186.0 3.9 189.0 1.0 195.0 2.5 196.0 10.1 197.0 18.5 198.0 3.7 199.0 2.7 203.0 2.0 204.0 4.8 205.0 2.4 206.0 1.1 207.0 2.3 211.0 5.4 237.0 3.4 239.0 5.6 253.0 1.9 269.0 5.4 270.0 2.8 271.0 42.3 272.0 5.9 273.0 7.9 285.0 1.8 310.0 58.8 311.0 10.7 312.0 11.6 313.0 2.5 314.0 2.3 326.0 1.1 328.0 100.0 329.0 16.5 330.0 19.7 331.0 3.0 332.0 1.5
400 MHz in CDCl3
-
1H NMR 399.65 MHz C12 H24 O2 S4 0.037 g : 0.5 ml CDCl3 1,5,9,13-tetrathiacyclohexadecane-3,11-diol 
Assign. Shift(ppm)
A 3.860 B 3.04 C *1 2.827 D 2.68 E *1 2.75 F 1.94 ASSIGNED BY C-H COSY. CIS AND TRANS MIXTURE J(C,E)=-13.8HZ J(A,C)=5.1HZ
Hz ppm Int.1557.86 3.899 38 1552.61 3.885 105 1550.90 3.881 99 1547.24 3.872 145 1545.65 3.868 202 1540.28 3.855 207 1538.70 3.851 148 1535.03 3.841 104 1533.20 3.837 112 1527.95 3.824 44 1215.33 3.041 134 1146.73 2.870 36 1140.75 2.855 438 1135.62 2.842 438 1126.95 2.820 654 1121.83 2.808 622 1116.33 2.794 68 1111.82 2.782 127 1104.74 2.765 246 1098.39 2.749 285 1091.43 2.731 560 1083.37 2.711 583 1082.15 2.708 413 1078.61 2.699 716 1076.17 2.693 499 1075.07 2.691 638 1071.41 2.681 1000 1067.99 2.673 452 1064.82 2.665 612 1063.48 2.662 627 1061.89 2.658 314 1057.86 2.647 564 1056.88 2.645 458 1054.81 2.640 191 1049.68 2.627 338 1041.38 2.606 34 1039.55 2.602 31 1039.31 2.601 31 790.65 1.979 114 787.35 1.971 91 783.69 1.961 365 780.52 1.954 207 776.73 1.944 525 773.32 1.935 265 769.65 1.926 352 766.24 1.918 190 762.57 1.909 118 759.03 1.900 84 752.20 1.883 30
in CDCl3
KBr disc
nujol mull
