2,3-Dimercapto-1-propanol(59-52-9) MS
Product Name2,3-Dimercapto-1-propanol
CAS59-52-9
Molecular FormulaC3H8OS2
Molecular Weight124.22
InChIInChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKey WQABCVAJNWAXTE-UHFFFAOYSA-N
SmilesC(O)C(S)CS
-
MassMS-NW-3099 2,3-dimercapto-1-propanol C3H8OS2 (Mass of molecular ion: 124)
Source Temperature: 290 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.6 17.0 3.3 18.0 15.3 26.0 3.6 27.0 15.8 28.0 4.3 29.0 12.5 30.0 1.8 31.0 23.2 32.0 7.1 33.0 8.2 34.0 19.6 35.0 5.3 36.0 2.2 37.0 1.8 38.0 2.8 39.0 16.9 40.0 3.0 41.0 23.4 42.0 1.3 43.0 5.6 44.0 5.2 45.0 39.1 46.0 13.7 47.0 37.5 48.0 5.2 49.0 2.1 55.0 3.2 56.0 1.6 57.0 56.4 58.0 12.0 59.0 100.0 60.0 35.0 61.0 14.4 62.0 4.1 64.0 6.8 66.0 1.0 69.0 1.6 71.0 6.0 72.0 10.8 73.0 20.6 74.0 7.2 75.0 1.3 76.0 4.1 77.0 15.8 78.0 3.7 79.0 2.6 90.0 57.0 91.0 3.8 92.0 4.6 93.0 14.8 95.0 1.4 106.0 55.3 107.0 3.0 108.0 5.2 124.0 3.4 154.0 1.5
400 MHz in CDCl3
90 MHz in CDCl3
-
1H NMR 399.65 MHz C3 H8 O S2 0.05 ml : 0.5 ml CDCl3 2,3-dimercapto-1-propanol 
Assign. Shift(ppm)
A *1 3.76 B *1 3.76 C 3.26 D 3.048 E *2 2.87 F *2 2.83 G 1.798 J 1.749 J(A,B)=12.4HZ. J(A,D)=5.9HZ. J(B,D)=5.7HZ. J(D,G)=8.8HZ. J(E,J)=J(F,J)=8.6HZ.
Hz ppm Int.1516.85 3.796 30 1515.63 3.793 73 1514.40 3.790 42 1512.21 3.784 45 1510.86 3.781 48 1509.77 3.778 98 1504.27 3.764 866 1503.05 3.761 831 1498.54 3.750 847 1497.19 3.747 831 1491.70 3.733 75 1485.96 3.719 68 1303.10 3.261 302 1234.99 3.091 54 1229.13 3.076 171 1226.20 3.069 69 1222.90 3.060 246 1220.34 3.054 184 1217.04 3.046 208 1214.11 3.038 246 1211.18 3.031 80 1208.13 3.023 204 1202.39 3.009 71 1160.89 2.905 31 1155.03 2.891 36 1152.47 2.884 51 1151.61 2.882 39 1146.97 2.870 748 1141.36 2.856 481 1140.38 2.854 503 1138.55 2.849 603 1138.06 2.848 599 1132.81 2.835 471 1131.59 2.832 477 1128.17 2.823 38 1126.46 2.819 39 1124.15 2.813 39 1117.80 2.797 30 723.02 1.810 1000 718.87 1.799 32 714.23 1.788 954 710.82 1.779 37 710.45 1.778 37 709.96 1.777 35 707.40 1.771 490 703.74 1.761 34 702.88 1.759 34 701.66 1.756 40 698.73 1.749 803 695.19 1.740 35 694.21 1.738 31 693.24 1.735 30 690.19 1.727 449
-
1H NMR 89.56 MHz C3 H8 O S2 0.05 ml : 0.5 ml CDCl3 2,3-dimercapto-1-propanol Assign. Shift(ppm)
A 3.755 B 3.01 C 2.91 D 2.86 E 1.76 F 1.71 J(A,B)=5.6HZ. J(B,E)=8.6HZ.
Hz ppm Int.339.50 3.791 763 335.88 3.751 61 333.88 3.729 1000 284.38 3.176 49 283.06 3.161 43 279.00 3.116 34 278.56 3.111 37 277.63 3.100 89 275.88 3.081 53 274.19 3.062 61 272.38 3.042 86 269.31 3.008 78 268.69 3.001 76 266.88 2.980 64 264.06 2.949 95 261.88 2.925 504 260.56 2.910 936 257.19 2.872 158 255.13 2.849 111 253.81 2.834 429 253.38 2.830 434 249.56 2.787 33 248.13 2.771 202 247.19 2.761 187 161.81 1.807 631 153.19 1.711 533 145.00 1.620 156
in CDCl3
liquid film
