10,12,14-Nonacosatriynoic acid(126115-85-3) MS
Product Name10,12,14-Nonacosatriynoic acid
CAS126115-85-3
Molecular FormulaC29H46O2
Molecular Weight426.67
InChIInChI=1S/C29H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-14,21-28H2,1H3,(H,30,31)
InChIKey HTKRVRRIWSEOMZ-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCCCCC#CC#CC#CCCCCCCCCCCCCCC
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MassMS-IW-5280 10,12,14-nonacosatriynoic acid C29H46O2 (Mass of molecular ion: 426)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.3 18.0 5.0 27.0 8.0 28.0 2.4 29.0 21.1 39.0 7.7 40.0 1.3 41.0 55.6 42.0 6.3 43.0 67.4 44.0 3.3 45.0 5.3 47.0 1.4 49.0 1.1 51.0 3.0 52.0 1.1 53.0 6.7 54.0 3.7 55.0 70.6 56.0 6.9 57.0 35.2 58.0 2.1 59.0 3.3 60.0 6.9 63.0 3.3 65.0 7.0 66.0 3.3 67.0 61.1 68.0 6.8 69.0 35.1 70.0 4.5 71.0 15.3 72.0 1.0 73.0 5.8 74.0 2.9 75.0 5.8 76.0 3.7 77.0 16.8 78.0 7.2 79.0 45.6 80.0 13.1 81.0 61.3 82.0 12.6 83.0 23.1 84.0 8.0 85.0 8.7 86.0 5.4 87.0 5.6 88.0 4.2 89.0 7.8 90.0 3.1 91.0 66.6 92.0 14.1 93.0 38.7 94.0 12.3 95.0 39.5 96.0 7.9 97.0 13.0 98.0 3.7 99.0 3.8 100.0 4.9 101.0 10.3 102.0 16.0 103.0 11.3 104.0 13.5 105.0 46.9 106.0 13.5 107.0 29.6 108.0 8.4 109.0 15.9 110.0 3.5 111.0 4.9 112.0 1.5 113.0 4.4 114.0 3.1 115.0 41.1 116.0 16.0 117.0 66.4 118.0 26.0 119.0 47.0 120.0 17.9 121.0 40.0 122.0 9.5 123.0 8.6 124.0 2.7 125.0 3.2 126.0 2.2 127.0 14.7 128.0 42.9 129.0 82.9 130.0 31.7 131.0 100.0 132.0 25.0 133.0 37.3 134.0 13.9 135.0 17.7 136.0 4.8 137.0 4.6 138.0 2.2 139.0 3.5 140.0 2.0 141.0 28.0 142.0 18.7 143.0 69.7 144.0 34.8 145.0 63.9 146.0 20.9 147.0 20.0 148.0 5.7 149.0 9.9 150.0 4.0 151.0 4.6 152.0 4.5 153.0 8.1 154.0 6.7 155.0 21.6 156.0 9.8 157.0 81.6 158.0 28.6 159.0 38.9 160.0 12.1 161.0 15.1 162.0 4.0 163.0 7.5 164.0 3.2 165.0 4.7 166.0 3.4 167.0 8.2 168.0 4.3 169.0 18.5 170.0 7.4 171.0 76.7 172.0 32.1 173.0 25.4 174.0 7.1 175.0 7.0 176.0 2.6 177.0 4.1 178.0 2.5 179.0 7.2 180.0 3.5 181.0 6.9 182.0 2.4 183.0 14.2 184.0 7.0 185.0 53.5 186.0 20.1 187.0 14.0 188.0 4.0 189.0 5.9 190.0 2.6 191.0 4.6 192.0 2.9 193.0 3.2 194.0 1.4 195.0 3.1 196.0 1.1 197.0 8.4 198.0 3.7 199.0 33.2 200.0 10.7 201.0 9.0 202.0 4.4 203.0 6.2 204.0 2.8 205.0 4.3 206.0 2.4 207.0 2.7 208.0 1.1 209.0 2.1 209.5 1.0 211.0 5.2 212.0 1.8 213.0 20.8 214.0 5.7 215.0 6.4 216.0 3.0 217.0 5.6 218.0 5.0 219.0 4.7 220.0 3.4 221.0 2.1 223.0 1.4 225.0 5.6 226.0 2.0 227.0 8.5 228.0 2.4 229.0 6.6 230.0 2.6 231.0 6.4 232.0 2.8 233.0 2.4 235.0 1.1 239.0 2.3 241.0 4.2 242.0 2.2 243.0 8.1 244.0 9.5 245.0 7.2 246.0 2.7 247.0 1.9 249.0 1.4 253.0 1.3 255.0 4.2 256.0 1.6 257.0 8.9 258.0 9.4 259.0 5.0 260.0 2.9 261.0 1.6 262.0 1.0 267.0 1.7 269.0 11.8 270.0 3.1 271.0 5.2 272.0 3.0 273.0 3.0 281.0 1.1 283.0 7.9 284.0 11.6 285.0 14.2 286.0 6.6 287.0 3.3 288.0 1.0 295.0 1.1 297.0 4.7 298.0 5.6 299.0 9.9 300.0 3.8 301.0 2.1 302.0 1.2 309.0 1.0 311.0 2.8 312.0 1.3 313.0 9.1 314.0 4.3 315.0 1.8 325.0 6.8 326.0 3.9 327.0 7.6 328.0 2.8 329.0 1.4 339.0 3.9 340.0 1.6 341.0 5.8 342.0 2.2 343.0 1.1 345.0 1.4 353.0 2.4 355.0 4.2 356.0 1.3 357.0 1.0 367.0 1.2 369.0 1.9 370.0 1.0 383.0 1.6 385.0 1.4 397.0 1.5 398.0 3.8 399.0 1.1 409.0 1.8 426.0 37.8 427.0 12.3 428.0 2.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C29 H46 O2 ca 10 wt% in CDCl3 10,12,14-nonacosatriynoic acid 
Assign. Shift(ppm)
A 2.349 B 2.273 C 1.63 D 1.523 E 1.40 to 1.28 F 1.31 G 1.26 J 0.880
Hz ppm Int.946.53 2.369 56 939.09 2.350 103 931.64 2.332 63 915.65 2.292 89 908.69 2.274 191 901.73 2.257 95 651.73 1.631 41 644.41 1.613 33 616.58 1.543 62 609.38 1.525 91 601.68 1.506 81 594.60 1.488 33 554.20 1.387 51 553.59 1.386 51 547.49 1.370 71 546.02 1.367 69 545.53 1.366 69 544.80 1.364 69 542.24 1.357 72 537.96 1.347 62 537.72 1.346 62 535.28 1.340 68 532.96 1.334 71 532.59 1.333 71 523.19 1.310 153 512.45 1.283 129 502.81 1.259 1000 358.64 0.898 60 352.05 0.881 165 345.09 0.864 71
in CDCl3
