HEXAMETHYLENE OXIDE(592-90-5) 1H NMR
Product NameHEXAMETHYLENE OXIDE
CAS592-90-5
Molecular FormulaC6H12O
Molecular Weight100.16
InChIInChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2
InChIKey UHHKSVZZTYJVEG-UHFFFAOYSA-N
SmilesO1CCCCCC1
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MassMS-NW-1237 oxepane C6H12O (Mass of molecular ion: 100)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.4 18.0 1.8 26.0 1.3 27.0 11.5 28.0 3.2 29.0 8.2 31.0 3.6 39.0 11.9 40.0 3.8 41.0 27.6 42.0 100.0 43.0 10.0 44.0 2.5 45.0 5.6 53.0 2.2 54.0 8.0 55.0 31.9 56.0 3.6 57.0 5.4 58.0 3.8 67.0 16.6 68.0 17.1 69.0 9.2 70.0 11.1 71.0 5.0 72.0 6.5 81.0 2.7 82.0 5.8 99.0 1.9 100.0 22.1 101.0 1.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H12 O 0.04 ml : 0.5 ml CDCl3 oxepane 
Assign. Shift(ppm)
A 3.69 B 1.89 to 1.47
Hz ppm Int.338.50 3.780 34 335.13 3.742 192 333.81 3.728 213 330.25 3.688 434 326.94 3.651 167 324.69 3.626 308 164.50 1.837 34 163.06 1.821 46 158.81 1.774 106 156.19 1.744 153 154.94 1.731 187 147.31 1.645 1000 146.56 1.637 963 141.44 1.580 84 139.31 1.556 50 136.75 1.527 27
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
