2-OCTYNE(2809-67-8) 1H NMR
Molecular FormulaC8H14
Molecular Weight110.2
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H2,1-2H3
InChIKey QCQALVMFTWRCFI-UHFFFAOYSA-N
SmilesCC#CCCCCC
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MassMS-NW-3315 2-octyne C8H14 (Mass of molecular ion: 110)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.1 26.0 2.4 27.0 31.4 28.0 3.2 29.0 41.6 30.0 1.0 38.0 2.3 39.0 34.8 40.0 7.3 41.0 69.4 42.0 12.0 43.0 5.6 50.0 4.9 51.0 9.8 52.0 6.8 53.0 41.3 54.0 57.9 55.0 45.8 56.0 11.3 57.0 10.3 62.0 1.0 63.0 2.3 65.0 7.9 66.0 5.6 67.0 49.0 68.0 49.2 69.0 13.5 70.0 2.6 77.0 5.2 78.0 1.1 79.0 12.9 80.0 4.9 81.0 100.0 82.0 16.8 83.0 1.2 91.0 1.6 93.0 2.8 95.0 74.0 96.0 5.8 109.0 2.6 110.0 3.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H14 0.04 ml : 0.5 ml CDCl3 2-octyne 
Assign. Shift(ppm)
A 2.12 B 1.775 C 1.70 to 1.08 D 0.90
Hz ppm Int.197.94 2.211 33 197.50 2.206 31 195.44 2.183 51 195.06 2.178 51 192.94 2.155 77 190.50 2.128 123 188.00 2.100 130 185.56 2.072 80 184.13 2.056 69 181.56 2.028 57 161.19 1.800 562 158.75 1.773 1000 156.13 1.744 386 145.38 1.624 31 145.00 1.620 31 139.44 1.557 54 138.75 1.550 53 137.88 1.540 50 136.63 1.526 52 134.00 1.497 65 132.06 1.475 105 130.13 1.453 83 127.63 1.426 162 122.69 1.370 356 121.25 1.354 249 118.94 1.329 156 117.75 1.315 138 114.44 1.278 105 112.75 1.259 71 109.81 1.227 57 108.19 1.209 48 106.25 1.187 30 86.81 0.970 114 80.44 0.899 401 77.19 0.862 69 74.44 0.832 84 73.13 0.817 55
in CDCl3
liquid film
