Dithioerythritol(6892-68-8) 1H NMR
Product NameDithioerythritol
CAS6892-68-8
Molecular FormulaC4H10O2S2
Molecular Weight154.25
InChIInChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+
InChIKey VHJLVAABSRFDPM-ZXZARUISNA-N
SmilesC(S)[C@H](O)[C@H](O)CS |&1:2,4,r|
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MassMS-NW-5079 erythro-1,4-dimercapto-2,3-butanediol C4H10O2S2 (Mass of molecular ion: 154)
Source Temperature: 140 °C Sample Temperature: 110 °C Direct, 75 eV
14.0 1.2 15.0 10.9 18.0 4.2 19.0 3.7 26.0 1.1 27.0 9.7 28.0 2.0 29.0 7.3 31.0 5.7 32.0 1.3 33.0 1.7 34.0 2.8 35.0 5.8 39.0 2.7 41.0 4.0 42.0 5.6 43.0 28.7 44.0 74.7 45.0 24.7 46.0 8.1 47.0 50.8 48.0 12.5 49.0 5.2 50.0 1.0 53.0 1.0 54.0 2.6 55.0 4.8 57.0 9.2 58.0 5.3 59.0 100.0 60.0 11.2 61.0 29.6 62.0 1.4 63.0 3.3 64.0 1.7 69.0 1.0 71.0 1.0 73.0 8.5 74.0 2.2 75.0 1.6 76.0 18.5 77.0 89.8 78.0 5.6 79.0 5.2 85.0 9.2 86.0 6.3 87.0 2.1 88.0 16.1 89.0 56.6 90.0 3.5 91.0 3.2 92.0 3.5 93.0 2.4 101.0 1.1 102.0 52.5 103.0 52.3 104.0 5.3 105.0 2.9 107.0 1.9 108.0 3.6 118.0 3.0 120.0 4.6 136.0 7.5 152.0 4.1 154.0 1.2
400 MHz in D2O
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1H NMR 399.65 MHz C4 H10 O2 S2 0.035 g : 0.5 ml D2O erythro-1,4-dimercapto-2,3-butanediol 
Assign. Shift(ppm)
A 3.710 B *1 2.874 C *1 2.689 THE SOLVENT PEAK SUPPRESSED.
Hz ppm Int.1485.96 3.719 790 1482.79 3.711 703 1479.61 3.703 796 1158.20 2.899 684 1157.10 2.896 507 1155.52 2.892 716 1144.17 2.863 1000 1143.07 2.861 709 1141.48 2.857 955 1082.89 2.710 687 1081.05 2.705 382 1079.35 2.701 314 1077.51 2.697 348 1075.56 2.692 686 1068.73 2.675 510 1066.89 2.670 271 1065.19 2.666 216 1063.35 2.661 243 1061.52 2.657 469
in D2O
CCl4 solution
KBr disc
nujol mull
