CYCLOOCTANONE(502-49-8) Raman
Product NameCYCLOOCTANONE
CAS502-49-8
Molecular FormulaC8H14O
Molecular Weight126.2
InChIInChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
InChIKey IIRFCWANHMSDCG-UHFFFAOYSA-N
SmilesC1(=O)CCCCCCC1
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MassMS-NW-1282 cyclooctanone C8H14O (Mass of molecular ion: 126)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.4 18.0 1.0 26.0 3.2 27.0 32.0 28.0 15.0 29.0 24.3 38.0 1.8 39.0 30.5 40.0 6.9 41.0 75.5 42.0 74.9 43.0 14.8 44.0 1.2 50.0 1.3 51.0 2.3 52.0 1.1 53.0 6.9 54.0 9.8 55.0 81.3 56.0 38.9 57.0 7.5 58.0 6.4 59.0 1.0 65.0 1.0 67.0 22.1 68.0 16.2 69.0 27.2 70.0 26.5 71.0 6.9 72.0 1.6 79.0 3.9 80.0 3.5 81.0 2.2 82.0 43.8 83.0 42.1 84.0 49.3 85.0 3.7 93.0 6.1 95.0 1.4 97.0 22.6 98.0 100.0 99.0 6.8 108.0 1.3 111.0 8.2 126.0 18.5 127.0 1.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H14 O 0.05 g : 0.5 ml CDCl3 cyclooctanone 
Assign. Shift(ppm)
A 2.41 B 1.88 C 1.72 to 1.24
Hz ppm Int.222.94 2.490 297 222.19 2.481 327 218.94 2.445 239 217.38 2.428 378 214.81 2.399 187 213.19 2.381 221 210.56 2.352 1000 179.50 2.005 81 179.06 2.000 79 177.06 1.977 121 175.63 1.962 163 174.31 1.947 156 173.75 1.941 152 172.38 1.925 195 171.56 1.916 200 171.19 1.912 200 170.81 1.908 201 169.50 1.893 252 169.06 1.888 252 167.94 1.876 221 166.81 1.863 214 166.25 1.857 216 164.50 1.837 186 163.63 1.828 196 163.19 1.823 193 162.63 1.816 191 162.25 1.812 194 160.88 1.797 153 160.50 1.793 153 159.44 1.781 131 158.31 1.768 105 157.63 1.761 122 156.88 1.752 136 150.38 1.680 119 148.63 1.660 89 147.44 1.647 104 146.63 1.638 112 144.63 1.615 171 143.56 1.603 159 142.50 1.592 194 138.38 1.546 259 137.31 1.534 228 136.81 1.528 239 136.19 1.521 231 135.75 1.516 224 133.38 1.490 304 132.13 1.476 285 130.38 1.456 369 129.31 1.444 387 125.94 1.407 157 124.00 1.385 137 123.69 1.382 139 120.88 1.350 82 120.13 1.342 80 119.56 1.335 81 119.06 1.330 75 118.69 1.326 77 118.25 1.321 75 117.94 1.317 74 117.38 1.311 70
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,powder
