1-Octyne(629-05-0) 1H NMR
Molecular FormulaC8H14
Molecular Weight110.2
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
InChIKey UMIPWJGWASORKV-UHFFFAOYSA-N
SmilesC#CCCCCCC
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MassMS-NW-2717 1-octyne C8H14 (Mass of molecular ion: 110)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.1 26.0 2.0 27.0 28.7 28.0 1.2 29.0 29.3 38.0 2.8 39.0 32.0 40.0 9.9 41.0 71.4 42.0 25.1 43.0 87.1 44.0 2.9 50.0 2.9 51.0 5.7 52.0 3.6 53.0 19.8 54.0 27.0 55.0 45.6 56.0 8.9 57.0 1.5 63.0 1.2 65.0 5.5 66.0 3.8 67.0 50.6 68.0 26.7 69.0 25.6 70.0 13.5 71.0 6.0 77.0 3.8 79.0 11.3 80.0 3.3 81.0 100.0 82.0 15.9 93.0 1.3 95.0 27.2 96.0 2.2 109.0 1.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H14 0.05 ml : 0.5 ml CDCl3 1-octyne 
Assign. Shift(ppm)
A 2.18 B 1.92 C 1.78 to 1.07 D 0.90
Hz ppm Int.204.06 2.279 80 203.13 2.269 83 201.56 2.251 128 200.38 2.238 128 196.44 2.194 404 193.81 2.165 430 192.19 2.146 130 190.38 2.126 156 189.63 2.118 178 187.50 2.094 183 174.63 1.950 811 172.13 1.922 976 169.38 1.892 504 147.44 1.647 39 146.81 1.640 35 146.44 1.636 37 143.81 1.606 99 143.06 1.598 98 142.56 1.592 100 141.81 1.584 99 138.13 1.543 154 135.81 1.517 229 134.06 1.497 203 132.06 1.475 281 130.69 1.460 292 127.56 1.425 427 126.75 1.416 388 125.75 1.405 396 124.75 1.393 382 122.25 1.366 439 120.31 1.344 502 118.81 1.327 547 117.50 1.312 538 115.94 1.295 540 114.88 1.283 671 111.75 1.248 221 109.38 1.222 164 104.75 1.170 56 103.69 1.158 50 103.00 1.151 48 102.38 1.144 47 100.31 1.121 35 99.75 1.114 36 97.44 1.088 40 87.19 0.974 151 85.44 0.954 263 83.38 0.931 217 82.94 0.927 221 82.13 0.918 214 79.94 0.893 1000 73.94 0.826 181 73.00 0.816 160 69.88 0.781 71
in CDCl3
liquid film
