1-CHLORO-2-OCTYNE(51575-83-8) IR1
Product Name1-CHLORO-2-OCTYNE
CAS51575-83-8
Molecular FormulaC8H13Cl
Molecular Weight144.64
InChIInChI=1S/C8H13Cl/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
InChIKey OUMUOQQKEAGFCJ-UHFFFAOYSA-N
SmilesC(Cl)C#CCCCCC
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MassMS-IW-9310 1-chloro-2-octyne C8H13Cl (Mass of molecular ion: 144)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 3.2 27.0 30.2 28.0 5.9 29.0 68.7 30.0 1.6 36.0 5.7 37.0 1.0 38.0 4.3 39.0 33.3 40.0 7.1 41.0 84.4 42.0 13.4 43.0 19.2 44.0 1.0 49.0 1.5 50.0 7.0 51.0 27.7 52.0 33.0 53.0 35.8 54.0 24.3 55.0 65.4 56.0 21.0 57.0 26.2 58.0 1.1 61.0 1.8 62.0 1.9 63.0 4.5 64.0 1.3 65.0 19.8 66.0 9.9 67.0 100.0 68.0 15.8 69.0 4.1 70.0 7.0 73.0 1.8 75.0 4.6 77.0 19.1 78.0 3.2 79.0 29.6 80.0 6.9 81.0 32.7 82.0 4.7 86.0 1.3 87.0 3.6 88.0 18.4 89.0 4.3 90.0 6.1 91.0 8.4 92.0 1.2 93.0 19.8 94.0 2.6 95.0 85.7 96.0 7.0 101.0 1.9 102.0 13.7 103.0 3.3 104.0 4.8 105.0 1.5 107.0 2.8 108.0 2.3 109.0 34.5 110.0 3.2 115.0 5.7 116.0 2.9 117.0 2.2 118.0 1.0 129.0 4.7 131.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H13 Cl 0.05 ml : 0.5 ml CDCl3 1-chloro-2-octyne 
Assign. Shift(ppm)
A 4.147 B 2.226 C 1.513 D 1.34 E 0.904
Hz ppm Int.1659.79 4.154 574 1657.47 4.148 1000 1655.15 4.142 543 899.41 2.251 135 897.09 2.245 243 894.78 2.239 144 892.33 2.233 273 890.01 2.227 480 887.70 2.222 264 885.13 2.215 156 882.81 2.209 265 880.49 2.204 144 613.65 1.536 164 606.57 1.518 261 601.32 1.505 115 599.37 1.500 235 552.00 1.382 120 548.95 1.374 150 545.65 1.366 188 543.58 1.361 200 540.89 1.354 314 536.38 1.343 330 533.69 1.336 355 531.01 1.329 275 529.42 1.325 232 526.61 1.318 105 524.05 1.312 169 368.04 0.921 510 366.09 0.917 159 360.96 0.904 929 358.89 0.899 235 355.96 0.891 152 353.76 0.886 365
in CDCl3
liquid film
