MONOELAIDIN(2716-53-2) MS
Product NameMONOELAIDIN
CAS2716-53-2
Molecular FormulaC21H40O4
Molecular Weight356.54
InChIInChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+
InChIKey RZRNAYUHWVFMIP-MDZDMXLPSA-N
SmilesC(OCC(O)CO)(=O)CCCCCCC/C=C/CCCCCCCC
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MassMS-IW-4086 2,3-dihydroxypropyl elaidate C21H40O4 (Mass of molecular ion: 356)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
15.0 2.0 17.0 2.8 18.0 14.4 19.0 1.8 26.0 1.8 27.0 7.7 28.0 5.5 29.0 18.0 30.0 4.0 31.0 5.8 39.0 6.7 40.0 1.4 41.0 43.7 42.0 8.3 43.0 43.3 44.0 12.1 45.0 6.8 46.0 1.9 53.0 5.2 54.0 25.3 55.0 100.0 56.0 36.8 57.0 46.7 58.0 2.6 59.0 1.7 60.0 5.5 61.0 6.1 65.0 1.7 66.0 3.0 67.0 41.9 68.0 23.4 69.0 61.2 70.0 31.8 71.0 23.3 72.0 1.6 73.0 13.0 74.0 5.9 75.0 4.7 77.0 1.8 78.0 1.2 79.0 7.8 80.0 8.8 81.0 52.3 82.0 45.3 83.0 72.9 84.0 42.9 85.0 13.3 86.0 1.2 87.0 5.3 91.0 5.5 92.0 2.4 93.0 7.8 94.0 9.8 95.0 36.7 96.0 41.8 97.0 57.4 98.0 73.9 99.0 9.3 100.0 4.8 101.0 7.2 102.0 1.3 105.0 4.0 106.0 1.6 107.0 6.0 108.0 8.1 109.0 21.7 110.0 28.0 111.0 37.2 112.0 33.1 113.0 6.5 114.0 9.5 115.0 4.9 116.0 4.3 117.0 1.4 119.0 5.1 120.0 2.6 121.0 9.3 122.0 6.4 123.0 22.1 124.0 21.4 125.0 19.0 126.0 10.4 127.0 7.3 128.0 2.4 129.0 10.9 130.0 1.5 131.0 1.1 133.0 6.6 134.0 9.8 135.0 9.8 136.0 4.7 137.0 20.9 138.0 15.1 139.0 9.0 140.0 4.2 141.0 2.9 143.0 2.6 147.0 6.8 148.0 7.5 149.0 6.1 150.0 3.5 151.0 17.9 152.0 14.5 153.0 6.2 154.0 3.0 155.0 3.1 157.0 1.8 161.0 3.9 162.0 2.8 163.0 3.3 164.0 2.9 165.0 9.1 166.0 10.6 167.0 4.2 168.0 2.0 169.0 3.4 171.0 2.0 172.0 1.3 175.0 3.0 176.0 1.4 177.0 2.3 178.0 1.5 179.0 5.3 180.0 9.3 181.0 3.5 182.0 1.7 183.0 2.7 185.0 3.9 186.0 1.8 189.0 1.8 191.0 1.4 192.0 1.0 193.0 4.0 194.0 3.8 195.0 1.7 196.0 1.0 199.0 1.7 203.0 1.0 207.0 7.3 208.0 3.8 209.0 1.9 210.0 1.1 220.0 7.3 221.0 10.1 222.0 9.5 223.0 2.3 235.0 4.8 236.0 4.2 237.0 1.0 239.0 1.1 241.0 1.1 246.0 4.5 247.0 3.3 249.0 1.4 263.0 1.4 264.0 76.2 265.0 27.6 266.0 4.7 267.0 1.3 282.0 8.0 283.0 1.9 284.0 1.9 307.0 1.1 325.0 3.8 338.0 2.4 339.0 1.1 356.0 2.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C21 H40 O4 0.033 g : 0.5 ml CDCl3 2,3-dihydroxypropyl elaidate 
Assign. Shift(ppm)
A 5.38 B *1 4.179 C *1 4.151 D 3.928 E *2 3.692 F *2 3.596 G 3.0 J 2.6 K 2.346 L 1.962 M 1.623 N 1.31 P 1.29 Q 1.26 R 0.879
Hz ppm Int.2155.40 5.394 110 2152.83 5.387 127 2150.51 5.381 248 2148.07 5.375 123 2145.63 5.369 105 1682.25 4.210 45 1677.37 4.198 58 1670.65 4.181 186 1665.65 4.168 227 1664.43 4.165 210 1658.45 4.150 193 1652.83 4.136 45 1646.85 4.121 56 1574.10 3.939 59 1570.07 3.929 73 1565.06 3.917 55 1484.50 3.715 67 1480.71 3.706 63 1473.02 3.686 115 1469.24 3.677 104 1444.46 3.615 119 1438.60 3.600 110 1432.98 3.586 72 1427.00 3.571 65 945.31 2.366 181 937.87 2.347 296 930.18 2.328 204 793.09 1.985 92 786.74 1.969 218 781.62 1.956 201 775.02 1.940 107 656.01 1.642 72 648.93 1.624 106 641.60 1.606 79 529.17 1.325 250 516.60 1.293 647 504.88 1.264 1000 358.28 0.897 182 351.56 0.880 530 344.48 0.862 213
in CDCl3
KBr disc
nujol mull
