2,3-dihydroxypropyl (Z)-docos-13-enoate(5389-95-7) MS
Product Name2,3-dihydroxypropyl (Z)-docos-13-enoate
CAS5389-95-7
Molecular FormulaC25H48O4
Molecular Weight412.64622
InChIInChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-
InChIKey ZXNAIPHYBVMMPY-KTKRTIGZSA-N
SmilesC(OCC(O)CO)(=O)CCCCCCCCCCC/C=C\CCCCCCCC
-
MassMS-IW-4095 2,3-dihydroxypropyl cis-13-docosenoate C25H48O4 (Mass of molecular ion: 412)
Source Temperature: 170 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 1.2 17.0 1.8 18.0 9.2 19.0 2.0 27.0 4.6 28.0 3.4 29.0 14.0 30.0 1.2 31.0 3.9 39.0 4.1 41.0 34.6 42.0 8.5 43.0 43.7 44.0 6.9 45.0 5.2 53.0 2.9 54.0 14.1 55.0 74.1 56.0 20.9 57.0 40.4 58.0 3.2 59.0 1.8 60.0 3.6 61.0 5.4 65.0 1.0 66.0 1.9 67.0 32.6 68.0 19.5 69.0 55.6 70.0 15.8 71.0 15.6 72.0 1.2 73.0 4.7 74.0 7.9 75.0 7.2 77.0 1.4 79.0 6.3 80.0 8.4 81.0 38.0 82.0 35.8 83.0 50.6 84.0 19.9 85.0 9.7 86.0 1.0 87.0 2.7 91.0 2.6 92.0 1.3 93.0 6.1 94.0 8.1 95.0 35.2 96.0 37.5 97.0 41.6 98.0 34.9 99.0 5.6 100.0 1.5 101.0 2.2 105.0 2.2 106.0 1.0 107.0 4.8 108.0 6.0 109.0 21.6 110.0 20.8 111.0 21.6 112.0 13.4 113.0 3.5 114.0 2.0 115.0 2.5 116.0 3.6 117.0 1.3 119.0 2.1 120.0 1.2 121.0 8.1 122.0 4.7 123.0 14.4 124.0 14.7 125.0 11.3 126.0 5.4 127.0 4.0 128.0 1.1 129.0 8.7 130.0 1.0 133.0 2.6 134.0 9.3 135.0 7.7 136.0 3.5 137.0 10.6 138.0 11.5 139.0 6.5 140.0 3.2 141.0 3.0 143.0 1.7 147.0 2.8 148.0 3.0 149.0 5.0 150.0 2.2 151.0 8.0 152.0 12.0 153.0 5.5 154.0 2.7 155.0 1.9 157.0 1.2 161.0 1.8 162.0 1.6 163.0 2.7 164.0 1.6 165.0 6.0 166.0 7.8 167.0 4.4 168.0 2.2 169.0 1.5 171.0 1.6 175.0 1.7 176.0 1.3 177.0 1.6 178.0 1.2 179.0 4.5 180.0 5.3 181.0 3.0 182.0 1.9 183.0 1.4 185.0 3.7 189.0 1.1 191.0 1.2 192.0 1.2 193.0 4.3 194.0 6.0 195.0 2.8 196.0 1.6 197.0 1.4 199.0 1.0 205.0 1.0 206.0 1.3 207.0 5.5 208.0 8.1 209.0 3.2 210.0 1.7 211.0 2.5 213.0 1.7 220.0 1.2 221.0 7.0 222.0 10.6 223.0 3.3 224.0 2.0 225.0 1.8 227.0 2.2 235.0 7.5 236.0 10.2 237.0 3.5 238.0 1.9 239.0 1.9 241.0 1.5 249.0 6.9 250.0 6.4 251.0 2.0 252.0 1.0 255.0 1.0 263.0 6.3 264.0 4.9 265.0 1.7 276.0 1.3 277.0 5.4 278.0 4.3 279.0 1.4 285.0 1.6 291.0 3.7 292.0 3.3 293.0 1.0 302.0 3.2 303.0 1.9 311.0 1.1 318.0 1.1 319.0 2.2 320.0 100.0 321.0 39.0 322.0 6.7 323.0 1.2 335.0 1.1 338.0 1.8 351.0 1.0 363.0 1.8 381.0 4.7 382.0 1.3 394.0 6.2 395.0 2.0 412.0 4.5 413.0 1.5
400 MHz in CDCl3
-
1H NMR 399.65 MHz C25 H48 O4 0.032 g : 0.5 ml CDCl3 2,3-dihydroxypropyl cis-13-docosenoate 
Assign. Shift(ppm)
A 5.35 B *1 4.182 C *1 4.152 D 3.930 E *2 3.694 F *2 3.599 G 3. J 2.347 K 2.012 L 1.622 M 1.30 N 1.26 P 0.880
Hz ppm Int.2142.33 5.361 80 2137.70 5.349 172 2133.18 5.338 80 1683.23 4.212 34 1678.34 4.200 41 1671.63 4.183 130 1666.75 4.171 152 1665.04 4.167 147 1658.94 4.151 141 1653.32 4.137 33 1647.34 4.122 43 1577.27 3.947 31 1575.32 3.942 48 1571.41 3.932 57 1570.56 3.930 52 1566.53 3.920 44 1565.55 3.918 36 1485.60 3.718 60 1481.81 3.708 57 1474.12 3.689 101 1470.21 3.679 91 1445.68 3.618 101 1439.82 3.603 95 1434.20 3.589 63 1428.22 3.574 57 945.92 2.367 132 938.48 2.349 217 930.66 2.329 152 813.84 2.037 53 807.37 2.021 142 801.76 2.007 134 794.92 1.990 68 656.25 1.643 55 649.17 1.625 82 641.85 1.607 64 505.00 1.264 1000 358.76 0.898 121 352.05 0.881 382 345.09 0.864 149
in CDCl3
KBr disc
nujol mull
