3,6-Dithia-1,8-octanediol(5244-34-8) IR1
Product Name3,6-Dithia-1,8-octanediol
CAS5244-34-8
Molecular FormulaC6H14O2S2
Molecular Weight182.3
InChIInChI=1S/C6H14O2S2/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
InChIKey PDHFSBXFZGYBIP-UHFFFAOYSA-N
SmilesC(SCCO)CSCCO
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MassMS-NW-9918 3,6-dithia-1,8-octanediol C6H14O2S2 (Mass of molecular ion: 182)
Source Temperature: 170 °C Sample Temperature: 100 °C Direct, 75 eV
15.0 1.1 17.0 1.0 18.0 5.2 19.0 2.3 27.0 7.3 28.0 2.5 29.0 2.2 31.0 6.8 35.0 2.8 41.0 1.7 43.0 3.7 44.0 2.0 45.0 37.1 46.0 7.3 47.0 11.2 48.0 3.0 49.0 1.0 53.0 1.9 58.0 2.5 59.0 11.5 60.0 26.5 61.0 100.0 62.0 4.6 63.0 4.9 64.0 1.5 71.0 3.0 73.0 6.5 74.0 2.2 75.0 13.3 76.0 4.0 77.0 3.4 78.0 1.6 79.0 5.7 85.0 2.8 86.0 2.4 87.0 13.3 88.0 1.0 89.0 1.3 91.0 30.6 92.0 4.4 93.0 2.2 94.0 10.3 103.0 2.1 104.0 43.5 105.0 82.5 106.0 6.5 107.0 5.7 108.0 1.5 109.0 3.2 118.0 1.0 119.0 2.0 120.0 11.4 121.0 1.3 122.0 1.1 137.0 2.1 138.0 27.8 139.0 3.5 140.0 2.6 164.0 31.4 165.0 2.8 166.0 3.0 182.0 8.7 184.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H14 O2 S2 0.036 g : 0.5 ml CDCl3 3,6-dithia-1,8-octanediol 
Assign. Shift(ppm)
A 3.758 B 2.84 C 2.789 D 2.765
Hz ppm Int.1508.30 3.775 283 1502.20 3.759 533 1496.22 3.744 305 1134.52 2.839 62 1114.62 2.789 1000 1110.84 2.780 319 1104.86 2.765 502 1098.75 2.750 279
in CDCl3
KBr disc
nujol mull
