2-HEPTYNE(1119-65-9) MS
Molecular FormulaC7H12
Molecular Weight96.17
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
InChIKey AMSFEMSYKQQCHL-UHFFFAOYSA-N
SmilesCC#CCCCC
-
MassMS-NW-5378 2-heptyne C7H12 (Mass of molecular ion: 96)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.5 18.0 1.9 26.0 3.0 27.0 39.9 28.0 6.7 29.0 8.6 37.0 1.6 38.0 3.7 39.0 50.8 40.0 7.6 41.0 67.6 42.0 7.2 43.0 25.6 50.0 6.3 51.0 11.5 52.0 8.6 53.0 46.9 54.0 81.8 55.0 22.3 56.0 8.2 57.0 1.1 62.0 1.8 63.0 3.2 65.0 9.9 66.0 5.5 67.0 43.3 68.0 42.5 69.0 3.6 77.0 5.3 78.0 1.0 79.0 13.8 80.0 2.9 81.0 100.0 82.0 7.6 91.0 1.2 95.0 5.3 96.0 18.0 97.0 1.8
90 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H12 0.04 ml : 0.5 ml CDCl3 2-heptyne 
Assign. Shift(ppm)
A 2.11 B 1.77 C 1.47 D 1.37 E 0.91
Hz ppm Int.197.88 2.210 31 196.38 2.193 43 195.44 2.183 50 193.88 2.165 74 191.44 2.138 131 188.94 2.110 138 187.38 2.093 91 186.63 2.084 95 185.13 2.068 87 182.63 2.040 68 180.88 2.020 34 180.19 2.012 39 161.19 1.800 580 158.75 1.773 1000 156.13 1.744 441 143.50 1.603 32 138.56 1.548 42 136.69 1.527 101 135.81 1.517 78 133.06 1.486 131 132.06 1.475 133 129.50 1.446 330 126.25 1.410 215 122.38 1.367 236 119.88 1.339 82 117.75 1.315 42 116.69 1.303 53 114.19 1.276 37 113.63 1.269 38 87.25 0.975 151 86.69 0.968 150 84.25 0.941 93 80.88 0.904 386 78.25 0.874 101 77.31 0.864 104 75.50 0.844 78 74.75 0.835 77 73.38 0.820 68 71.75 0.802 45
in CDCl3
liquid film
4880 A,200 M,liquid
