1,3-DIOXANE(505-22-6) MS
Product Name1,3-DIOXANE
CAS505-22-6
Molecular FormulaC4H8O2
Molecular Weight88.11
InChIInChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
InChIKey VDFVNEFVBPFDSB-UHFFFAOYSA-N
SmilesO1CCCOC1
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MassMS-NW-2853 1,3-dioxane C4H8O2 (Mass of molecular ion: 88)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.4 18.0 1.7 26.0 4.3 27.0 12.1 28.0 52.0 29.0 17.7 30.0 9.5 31.0 44.9 32.0 1.0 39.0 2.5 41.0 7.7 43.0 1.4 45.0 1.7 57.0 12.8 58.0 16.0 59.0 12.7 87.0 100.0 88.0 4.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C4 H8 O2 0.04 ml : 0.5 ml CDCl3 1,3-dioxane 
Assign. Shift(ppm)
A 4.853 B 3.912 C 1.78
Hz ppm Int.434.63 4.853 1000 355.88 3.974 465 353.75 3.950 27 353.00 3.942 42 350.56 3.915 498 348.25 3.889 38 347.69 3.883 39 347.19 3.877 34 345.19 3.855 557 343.00 3.830 22 169.75 1.896 55 164.38 1.836 108 161.88 1.808 25 160.56 1.793 46 159.06 1.777 188 154.63 1.727 55 153.63 1.716 85 148.38 1.657 44
in CDCl3
liquid film
4880 A,200 M,liquid
