DL-α-Tocopherol(10191-41-0) 13C NMR
Product NameDL-α-Tocopherol
CAS10191-41-0
Molecular FormulaC29H50O2
Molecular Weight430.71
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
InChIKey GVJHHUAWPYXKBD-UHFFFAOYSA-N
SmilesC1(C)(CCCC(C)CCCC(C)CCCC(C)C)OC2=C(C)C(C)=C(O)C(C)=C2CC1
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MassMS-NW-4667 (+-)-alpha-tocopherol C29H50O2 (Mass of molecular ion: 430)
Source Temperature: 200 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 1.1 27.0 1.7 29.0 4.3 39.0 1.2 41.0 8.5 42.0 1.5 43.0 16.6 53.0 1.4 55.0 7.8 56.0 1.6 57.0 9.6 67.0 1.6 69.0 4.4 71.0 4.1 81.0 2.3 83.0 1.9 91.0 1.6 95.0 1.5 97.0 1.0 109.0 1.0 121.0 3.4 122.0 1.0 135.0 2.1 136.0 3.6 137.0 2.4 149.0 1.6 152.0 1.5 163.0 1.0 164.0 32.3 165.0 100.0 166.0 11.5 167.0 1.1 177.0 2.1 189.0 1.0 191.0 1.2 203.0 2.2 205.0 9.9 206.0 1.5 430.0 26.2 431.0 8.5 432.0 1.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C29 H50 O2 0.04 ml : 0.5 ml CDCl3 (+-)-alpha-tocopherol 
Assign. Shift(ppm)
A 4.19 B 2.601 C *1 2.156 D *1 2.108 E 1.78 F 1.58 G 1.52 J 1.41 to 1.34 K *2 1.30 to 1.20 L 1.225 M 1.13 N *2 1.07 P 0.864 Q *3 0.85 R *3 0.84
Hz ppm Int.1675.17 4.192 62 1046.14 2.618 42 1045.65 2.617 43 1039.06 2.600 80 1032.47 2.584 40 1031.98 2.583 40 861.69 2.157 307 842.53 2.109 729 724.85 1.814 33 717.90 1.797 53 712.16 1.782 37 711.18 1.780 35 705.81 1.767 58 698.97 1.749 37 621.58 1.556 41 614.99 1.539 68 608.40 1.523 87 601.81 1.506 76 595.09 1.490 46 591.92 1.482 37 570.68 1.428 31 566.53 1.418 34 565.55 1.416 34 564.94 1.414 34 560.91 1.404 46 557.25 1.395 51 555.66 1.391 54 555.30 1.390 54 554.81 1.389 54 554.32 1.388 54 552.00 1.382 61 551.15 1.380 59 550.54 1.378 58 548.58 1.373 53 547.85 1.371 54 546.14 1.367 57 545.65 1.366 58 542.85 1.359 46 542.36 1.358 46 541.63 1.356 47 540.65 1.353 49 537.11 1.344 37 536.62 1.343 37 536.01 1.342 37 535.16 1.340 39 534.18 1.337 38 532.10 1.332 30 529.42 1.325 33 527.83 1.321 30 524.17 1.312 48 520.26 1.302 42 518.07 1.297 48 517.58 1.296 49 510.86 1.279 124 505.37 1.265 100 502.44 1.258 138 501.46 1.255 138 498.17 1.247 177 493.29 1.235 126 489.75 1.226 551 484.62 1.213 69 481.08 1.204 50 478.76 1.198 38 478.15 1.197 37 474.73 1.188 32 463.38 1.160 63 458.74 1.148 59 456.42 1.143 83 454.35 1.137 66 451.90 1.131 63 449.58 1.125 71 447.27 1.120 77 444.82 1.114 39 442.99 1.109 51 440.43 1.103 55 439.09 1.099 52 438.72 1.098 53 438.23 1.097 53 437.50 1.095 53 435.91 1.091 51 435.42 1.090 51 434.20 1.087 55 431.15 1.079 69 429.20 1.074 81 426.51 1.068 74 424.44 1.063 67 421.88 1.056 57 419.07 1.049 56 416.99 1.044 50 349.24 0.874 778 346.07 0.866 72 342.65 0.858 1000 339.11 0.849 437 336.06 0.841 287 332.52 0.833 361
in CDCl3
liquid film
