1,3-Dithiane(505-23-7) IR2
Product Name1,3-Dithiane
CAS505-23-7
Molecular FormulaC4H8S2
Molecular Weight120.24
InChIInChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChIKey WQADWIOXOXRPLN-UHFFFAOYSA-N
SmilesS1CCCSC1
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MassMS-NW-7263 1,3-dithiane C4H8S2 (Mass of molecular ion: 120)
Source Temperature: 220 °C Sample Temperature: 190 °C Reservoir, 75 eV
26.0 1.4 27.0 6.8 29.0 1.6 32.0 1.0 38.0 1.7 39.0 13.3 40.0 1.7 41.0 38.3 42.0 2.5 44.0 3.1 45.0 56.0 46.0 64.6 47.0 15.4 48.0 3.5 53.0 1.8 55.0 10.4 58.0 3.6 59.0 7.7 60.0 8.1 61.0 12.6 64.0 7.0 69.0 1.3 71.0 3.3 72.0 4.6 73.0 35.1 74.0 41.4 75.0 5.4 76.0 2.2 77.0 2.2 78.0 13.1 79.0 2.9 80.0 1.5 85.0 3.7 86.0 3.8 87.0 17.8 88.0 1.1 91.0 1.3 92.0 5.2 105.0 6.3 119.0 4.6 120.0 100.0 121.0 6.5 122.0 9.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H8 S2 0.039 g : 0.5 ml CDCl3 1,3-dithiane 
Assign. Shift(ppm)
A 3.786 B 2.830 C 2.077
Hz ppm Int.1513.31 3.787 1000 1136.60 2.844 754 1134.16 2.838 382 1131.23 2.831 766 1128.30 2.824 397 1125.37 2.816 794 841.06 2.105 160 838.50 2.099 126 835.45 2.091 228 833.98 2.087 171 832.89 2.085 174 829.96 2.077 455 826.78 2.069 167 826.17 2.068 163 824.34 2.063 205 821.53 2.056 121 818.73 2.049 142
in CDCl3
KBr disc
nujol mull
