3-OCTYNE(15232-76-5) IR1
Product Name3-OCTYNE
CAS15232-76-5
Molecular FormulaC8H14
Molecular Weight110.2
InChIInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3
InChIKey UDEISTCPVNLKRJ-UHFFFAOYSA-N
SmilesCCC#CCCCC
-
MassMS-NW-3534 3-octyne C8H14 (Mass of molecular ion: 110)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.7 26.0 1.5 27.0 22.0 29.0 9.7 38.0 1.9 39.0 24.4 40.0 10.6 41.0 56.5 42.0 8.5 43.0 16.4 50.0 2.7 51.0 6.1 52.0 4.3 53.0 36.0 54.0 7.0 55.0 20.5 56.0 4.6 62.0 1.0 63.0 2.2 65.0 9.1 66.0 6.7 67.0 100.0 68.0 55.1 69.0 8.2 77.0 5.5 78.0 1.1 79.0 13.9 80.0 3.4 81.0 68.2 82.0 17.2 83.0 1.6 91.0 1.7 93.0 2.7 95.0 39.4 96.0 3.2 109.0 2.0 110.0 11.1 111.0 1.2
90 MHz in CDCl3
-
1H NMR 89.56 MHz C8 H14 0.04 ml : 0.5 ml CDCl3 3-octyne 
Assign. Shift(ppm)
A 2.15 B 2.12 C 1.47 D 1.38 E 1.11 F 0.91
Hz ppm Int.204.75 2.287 44 203.81 2.276 48 202.38 2.260 54 199.31 2.226 69 196.50 2.195 222 195.63 2.185 173 195.50 2.183 173 194.88 2.176 189 193.56 2.162 139 190.00 2.122 285 189.13 2.112 286 186.88 2.087 120 185.44 2.071 93 184.63 2.062 104 183.38 2.048 83 182.38 2.037 91 181.50 2.027 87 179.38 2.003 41 138.88 1.551 38 137.00 1.530 89 136.25 1.522 76 133.38 1.490 131 132.56 1.481 140 129.94 1.451 355 126.75 1.416 216 126.06 1.408 194 122.75 1.371 221 120.19 1.343 83 118.19 1.320 40 117.00 1.307 54 115.25 1.287 43 114.69 1.281 42 113.75 1.271 43 106.56 1.190 280 104.25 1.165 74 102.63 1.146 50 101.69 1.136 60 99.44 1.111 1000 92.25 1.031 188 91.69 1.024 213 88.44 0.988 128 87.56 0.978 178 86.94 0.971 168 84.50 0.944 102 81.06 0.906 461 78.50 0.877 115 77.56 0.867 121 75.69 0.846 85 74.94 0.837 88 73.63 0.823 81 71.88 0.803 56
in CDCl3
liquid film
