15,17,19,21-Hexatriacontatetrayne(131755-24-3) MS
Product Name15,17,19,21-Hexatriacontatetrayne
CAS131755-24-3
Molecular FormulaC36H58
Molecular Weight490.85
InChIInChI=1S/C36H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKey XFMUQXHMQMIJFP-UHFFFAOYSA-N
SmilesCCCCCCCCCCCCCCC#CC#CC#CC#CCCCCCCCCCCCCCC
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MassMS-IW-5279 15,17,19,21-hexatriacontatetrayne C36H58 (Mass of molecular ion: 490)
Source Temperature: 170 °C Sample Temperature: 180 °C Direct, 75 eV
27.0 9.0 28.0 1.3 29.0 23.8 36.0 2.6 38.0 1.2 39.0 8.4 40.0 1.8 41.0 59.9 42.0 11.0 43.0 100.0 44.0 3.8 47.0 1.0 51.0 1.8 53.0 5.6 54.0 7.3 55.0 71.6 56.0 24.5 57.0 69.3 58.0 3.4 59.0 1.7 60.0 2.1 63.0 1.7 65.0 3.4 66.0 1.9 67.0 49.0 68.0 8.8 69.0 47.7 70.0 21.8 71.0 26.4 72.0 1.6 73.0 2.6 74.0 2.1 75.0 1.9 76.0 1.5 77.0 9.0 78.0 2.8 79.0 28.7 80.0 7.4 81.0 47.6 82.0 13.9 83.0 37.2 84.0 13.9 85.0 13.6 86.0 2.5 87.0 2.3 88.0 1.2 89.0 2.9 91.0 34.4 92.0 6.7 93.0 24.6 94.0 6.6 95.0 37.0 96.0 8.9 97.0 24.4 98.0 9.4 99.0 3.8 100.0 2.0 101.0 3.0 102.0 2.6 103.0 4.5 104.0 4.1 105.0 26.3 106.0 6.3 107.0 18.6 108.0 4.0 109.0 13.6 110.0 3.6 111.0 10.7 112.0 5.9 113.0 4.0 114.0 2.2 115.0 17.1 116.0 5.8 117.0 23.3 118.0 6.8 119.0 23.0 120.0 7.5 121.0 29.8 122.0 6.6 123.0 6.4 124.0 3.3 125.0 6.2 126.0 8.9 127.0 8.9 128.0 17.4 129.0 36.2 130.0 11.3 131.0 37.7 132.0 8.5 133.0 19.5 134.0 7.7 135.0 13.4 136.0 2.7 137.0 4.0 138.0 2.1 139.0 9.7 140.0 3.6 141.0 27.1 142.0 12.3 143.0 27.1 144.0 9.2 145.0 23.7 146.0 6.4 147.0 10.9 148.0 3.2 149.0 5.1 150.0 2.2 151.0 4.7 152.0 15.8 153.0 16.7 154.0 11.7 155.0 31.4 156.0 9.7 157.0 23.6 158.0 6.9 159.0 16.7 160.0 5.4 161.0 10.0 162.0 2.5 163.0 3.2 164.0 2.2 165.0 25.2 166.0 12.6 167.0 26.2 168.0 11.4 169.0 31.2 170.0 9.7 171.0 26.4 172.0 8.3 173.0 11.9 174.0 3.9 175.0 5.7 176.0 1.7 177.0 2.6 178.0 9.4 179.0 11.7 180.0 6.8 181.0 25.9 182.0 10.5 183.0 27.7 184.0 8.1 185.0 15.9 186.0 5.7 187.0 6.8 188.0 2.1 189.0 3.8 190.0 1.7 191.0 4.2 192.0 3.6 193.0 7.1 194.0 4.3 195.0 20.4 196.0 7.5 197.0 19.6 198.0 6.7 199.0 10.1 200.0 3.3 201.0 4.6 202.0 1.9 203.0 2.7 204.0 1.2 205.0 3.1 206.0 2.2 207.0 5.4 208.0 3.5 209.0 19.8 210.0 6.9 211.0 14.2 212.0 4.3 213.0 6.5 214.0 2.2 215.0 3.3 216.0 1.3 217.0 2.8 218.0 5.1 219.0 3.2 220.0 2.9 221.0 3.9 222.0 2.5 223.0 15.9 224.0 5.8 225.0 10.1 226.0 3.0 227.0 4.3 228.0 1.9 229.0 3.6 230.0 1.6 231.0 3.0 232.0 1.6 233.0 1.7 235.0 2.5 236.0 1.6 237.0 13.7 238.0 5.0 239.0 5.7 240.0 2.3 241.0 3.7 242.0 3.1 243.0 3.8 244.0 1.8 245.0 1.9 249.0 1.4 250.0 1.2 251.0 9.9 252.0 3.9 253.0 4.3 254.0 1.6 255.0 3.9 256.0 1.9 257.0 2.9 258.0 1.0 263.0 1.0 265.0 8.0 266.0 3.2 267.0 4.1 268.0 1.7 269.0 4.5 270.0 1.7 271.0 2.0 278.0 1.0 279.0 5.2 280.0 2.4 281.0 7.3 282.0 3.0 283.0 3.6 284.0 1.4 285.0 1.3 293.0 8.1 294.0 2.9 295.0 3.3 296.0 1.3 297.0 2.2 307.0 5.9 308.0 3.5 309.0 5.3 310.0 3.0 311.0 2.2 312.0 1.1 313.0 1.0 321.0 3.6 322.0 1.9 323.0 3.2 324.0 1.4 325.0 1.9 335.0 3.2 336.0 1.7 337.0 3.3 338.0 1.5 339.0 1.4 349.0 11.9 350.0 6.7 351.0 4.7 352.0 1.7 353.0 1.2 363.0 8.5 364.0 4.3 365.0 2.9 377.0 14.4 378.0 6.8 379.0 3.0 391.0 13.5 392.0 5.3 393.0 2.2 395.0 1.1 405.0 9.9 406.0 3.9 407.0 1.8 409.0 1.7 419.0 7.7 420.0 3.0 421.0 1.7 433.0 4.2 434.0 1.4 447.0 3.0 448.0 1.1 449.0 2.0 461.0 2.6 462.0 1.3 489.0 1.9 490.0 27.3 491.0 11.0 492.0 2.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C36 H58 ca 10 wt% in CDCl3 15,17,19,21-hexatriacontatetrayne 
Assign. Shift(ppm)
A 2.294 B 1.54 C 1.37 D 1.30 E 1.26 F 0.880
Hz ppm Int.924.07 2.313 51 917.11 2.295 112 910.03 2.278 55 621.09 1.555 45 620.85 1.554 45 613.28 1.535 47 605.71 1.516 40 546.75 1.369 30 546.26 1.367 30 519.90 1.301 34 519.41 1.300 33 502.69 1.258 1000 359.01 0.899 61 352.29 0.882 178 345.34 0.865 74
in CDCl3
