1-Heptyne(628-71-7) Raman
Molecular FormulaC7H12
Molecular Weight96.17
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
InChIKey YVXHZKKCZYLQOP-UHFFFAOYSA-N
SmilesC#CCCCCC
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MassMS-IW-5640 1-heptyne C7H12 (Mass of molecular ion: 96)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.3 27.0 18.4 28.0 3.8 29.0 45.7 30.0 1.1 37.0 1.0 38.0 2.9 39.0 29.8 40.0 11.7 41.0 70.6 42.0 8.0 43.0 4.0 45.0 1.0 50.0 3.4 51.0 5.9 52.0 3.4 53.0 17.9 54.0 35.4 55.0 51.0 56.0 26.1 57.0 28.4 58.0 1.3 63.0 1.8 65.0 7.1 66.0 3.1 67.0 44.0 68.0 30.2 69.0 2.1 70.0 2.1 77.0 3.2 79.0 10.6 80.0 1.3 81.0 100.0 82.0 7.3 95.0 9.4 96.0 1.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H12 0.04 ml : 0.5 ml CDCl3 1-heptyne 
Assign. Shift(ppm)
A 2.18 B 1.93 C 1.82 to 1.10 D 0.91
Hz ppm Int.204.13 2.280 106 203.31 2.271 102 201.69 2.253 151 200.50 2.239 165 196.56 2.195 437 194.00 2.167 461 189.75 2.119 210 187.69 2.096 244 175.06 1.955 597 172.56 1.927 826 169.81 1.897 368 151.38 1.691 58 150.75 1.684 60 146.94 1.641 70 144.81 1.617 157 144.44 1.613 156 143.31 1.601 141 141.88 1.585 125 141.19 1.577 124 137.00 1.530 288 136.69 1.527 287 135.25 1.511 202 130.88 1.462 340 129.81 1.450 389 126.31 1.411 713 123.94 1.384 581 121.25 1.354 359 119.69 1.337 308 115.81 1.294 307 112.81 1.260 133 112.19 1.253 129 109.88 1.227 102 109.56 1.224 103 109.00 1.218 96 87.56 0.978 356 85.88 0.959 263 85.31 0.953 261 81.06 0.906 1000 76.19 0.851 167 75.25 0.841 204 72.25 0.807 81 71.69 0.801 78
in CDCl3
liquid film
