CYCLOHEPTENE(628-92-2) MS
Product NameCYCLOHEPTENE
CAS628-92-2
Molecular FormulaC7H12
Molecular Weight96.17
InChIInChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2
InChIKey ZXIJMRYMVAMXQP-UHFFFAOYSA-N
SmilesC1CCCCCC=1
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MassMS-NW-3065 cycloheptene C7H12 (Mass of molecular ion: 96)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.0 26.0 1.7 27.0 17.6 28.0 2.2 29.0 12.6 37.0 1.0 38.0 3.1 39.0 39.4 40.0 8.5 41.0 28.2 42.0 7.4 43.0 1.0 50.0 2.8 51.0 5.7 52.0 3.1 53.0 21.8 54.0 97.6 55.0 58.1 56.0 5.6 62.0 1.2 63.0 2.6 65.0 6.4 66.0 9.2 67.0 100.0 68.0 64.2 69.0 5.3 70.0 2.3 77.0 6.0 78.0 1.5 79.0 9.7 80.0 2.8 81.0 74.0 82.0 5.5 83.0 1.5 91.0 9.2 92.0 5.6 93.0 2.0 94.0 1.7 95.0 6.9 96.0 55.8 97.0 4.4 98.0 1.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H12 0.04 ml : 0.5 ml CDCl3 cycloheptene 
Assign. Shift(ppm)
A 5.79 B 2.12 C 1.60 D 1.53
Hz ppm Int.522.88 5.839 209 521.75 5.826 396 519.38 5.800 397 518.25 5.787 566 517.00 5.773 382 514.75 5.748 454 513.50 5.734 227 197.94 2.211 217 196.88 2.199 228 193.13 2.157 408 190.56 2.128 334 187.31 2.092 466 183.69 2.052 296 163.38 1.825 67 161.13 1.800 77 158.31 1.768 129 155.94 1.742 148 154.56 1.726 170 152.75 1.706 171 151.94 1.697 179 149.75 1.673 226 147.13 1.643 262 145.81 1.629 319 144.69 1.616 400 143.81 1.606 442 142.06 1.587 326 140.63 1.571 313 139.19 1.555 436 136.25 1.522 1000 133.94 1.496 440 131.38 1.467 225 129.13 1.442 229 125.75 1.405 106 124.69 1.393 94 123.38 1.378 87
in CDCl3
liquid film
4880 A,200 M,liquid
