2-Nonadecanone,1-(methylsulfinyl)-(2813-25-4) MS
Product Name2-Nonadecanone,1-(methylsulfinyl)-
CAS2813-25-4
Molecular FormulaC20H40O2S
Molecular Weight344.5954
InChIInChI=1S/C20H40O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)19-23(2)22/h3-19H2,1-2H3
InChIKey GAPNHXYBXAYREF-UHFFFAOYSA-N
SmilesC(S(C)=O)C(=O)CCCCCCCCCCCCCCCCC
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MassMS-KW-1118 1-methylsulfinyl-2-nonadecanone C20H40O2S (Mass of molecular ion: 344)
Source Temperature: 170 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 1.4 17.0 1.5 18.0 6.8 27.0 7.9 28.0 5.6 29.0 23.2 39.0 6.0 40.0 1.5 41.0 48.5 42.0 10.9 43.0 97.2 44.0 4.7 45.0 12.0 46.0 3.3 47.0 25.3 48.0 20.7 49.0 1.7 50.0 1.2 53.0 3.9 54.0 5.5 55.0 51.4 56.0 13.3 57.0 100.0 58.0 11.8 59.0 4.0 61.0 17.5 62.0 6.7 63.0 4.2 64.0 1.6 65.0 1.7 66.0 1.6 67.0 18.6 68.0 9.1 69.0 32.8 70.0 10.6 71.0 65.4 72.0 4.3 73.0 3.0 74.0 2.7 77.0 2.7 78.0 3.0 79.0 5.8 80.0 4.3 81.0 25.7 82.0 13.4 83.0 36.1 84.0 11.7 85.0 38.0 86.0 4.7 87.0 1.6 89.0 1.0 91.0 2.7 92.0 2.5 93.0 4.0 94.0 3.5 95.0 36.3 96.0 16.7 97.0 31.4 98.0 11.0 99.0 10.6 100.0 1.4 104.0 1.8 105.0 3.7 106.0 1.3 107.0 3.7 108.0 2.0 109.0 24.1 110.0 5.7 111.0 14.3 112.0 4.3 113.0 6.0 117.0 1.2 119.0 1.1 120.0 14.7 121.0 4.1 122.0 1.8 123.0 11.4 124.0 3.2 125.0 6.0 126.0 1.4 127.0 3.5 133.0 1.5 135.0 2.7 137.0 6.5 138.0 2.2 139.0 2.3 141.0 2.0 149.0 1.5 151.0 2.6 152.0 1.1 153.0 1.5 155.0 1.3 165.0 1.6 167.0 1.1 179.0 1.0 222.0 1.6 249.0 1.3 265.0 2.8 266.0 1.6 267.0 61.1 268.0 12.2 269.0 2.3 278.0 2.1 280.0 1.8 281.0 3.0 296.0 1.8 327.0 7.1 328.0 3.5 329.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C20 H40 O2 S 0.034 g : 0.5 ml CDCl3 1-methylsulfinyl-2-nonadecanone 
Assign. Shift(ppm)
A *1 3.807 B *1 3.716 C 2.686 D 2.602 E 1.603 F 1.29 G 1.25 J 0.879
Hz ppm Int.1530.52 3.830 46 1516.85 3.796 90 1489.99 3.729 82 1476.32 3.695 42 1073.61 2.687 453 1041.63 2.607 59 1039.18 2.601 59 1034.06 2.588 33 1032.10 2.583 33 642.46 1.608 33 514.16 1.287 107 500.61 1.253 1000 358.40 0.897 55 351.68 0.880 163 344.73 0.863 66
in CDCl3
