4-Octyne(1942-45-6) 1H NMR
Molecular FormulaC8H14
Molecular Weight110.2
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKey GZTNBKQTTZSQNS-UHFFFAOYSA-N
SmilesCCCC#CCCC
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MassMS-NW-4272 4-octyne C8H14 (Mass of molecular ion: 110)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.1 26.0 2.0 27.0 19.8 29.0 13.5 38.0 1.9 39.0 20.9 40.0 5.4 41.0 47.3 42.0 5.9 43.0 4.5 50.0 3.8 51.0 8.6 52.0 7.9 53.0 37.9 54.0 14.3 55.0 26.0 56.0 3.1 62.0 1.0 63.0 2.3 65.0 8.7 66.0 8.0 67.0 100.0 68.0 26.6 69.0 4.6 77.0 8.8 78.0 1.7 79.0 24.0 80.0 3.9 81.0 56.8 82.0 14.6 83.0 1.0 91.0 1.7 93.0 2.9 95.0 19.5 96.0 1.8 97.0 1.2 110.0 37.7 111.0 3.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H14 0.04 ml : 0.5 ml CDCl3 4-octyne 
Assign. Shift(ppm)
A 2.12 B 1.50 C 0.98
Hz ppm Int.197.38 2.204 92 196.00 2.189 73 191.00 2.133 247 190.56 2.128 360 186.38 2.082 77 185.50 2.072 78 184.31 2.058 140 183.75 2.052 174 181.44 2.026 61 145.06 1.620 89 139.00 1.553 114 138.31 1.545 152 137.31 1.534 88 133.50 1.491 63 132.75 1.483 68 132.06 1.475 87 131.50 1.469 142 131.13 1.465 138 130.38 1.456 103 125.38 1.400 74 124.06 1.386 104 94.56 1.056 219 93.69 1.047 381 92.94 1.038 250 87.06 0.973 1000 86.31 0.964 354 80.44 0.899 127 79.38 0.887 209 78.00 0.871 106
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
