3-Mercapto-1,2-propanediol(96-27-5) IR1
Product Name3-Mercapto-1,2-propanediol
CAS96-27-5
Molecular FormulaC3H8O2S
Molecular Weight108.16
InChIInChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2
InChIKey PJUIMOJAAPLTRJ-UHFFFAOYSA-N
SmilesC(O)C(O)CS
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MassMS-NW-4949 3-mercapto-1,2-propanediol C3H8O2S (Mass of molecular ion: 108)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 2.2 15.0 27.2 17.0 5.1 18.0 23.5 19.0 5.0 26.0 3.2 27.0 12.4 28.0 5.1 29.0 17.7 30.0 2.2 31.0 33.2 32.0 1.9 33.0 2.6 34.0 4.6 35.0 3.3 36.0 3.6 38.0 1.2 39.0 3.2 41.0 1.3 42.0 7.1 43.0 66.2 44.0 26.0 45.0 15.0 46.0 9.5 47.0 33.9 48.0 27.0 49.0 10.2 50.0 1.4 55.0 3.6 56.0 2.7 57.0 56.0 58.0 4.9 59.0 100.0 60.0 9.7 61.0 55.9 62.0 4.9 71.0 1.6 72.0 6.2 73.0 1.5 76.0 6.7 77.0 52.4 78.0 2.2 79.0 3.0 90.0 48.3 91.0 2.4 92.0 2.3
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C3 H8 O2 S 0.05 ml : 0.5 ml DMSO-d6 3-mercapto-1,2-propanediol 
Assign. Shift(ppm)
A *1 4.84 B *1 4.61 C 3.491 D *2 3.38 E *2 3.36 F *3 2.605 G *3 2.448 J 2.059 J(D,E)=-10.9HZ J(D,C)=5.3HZ J(E,C)=6.0HZ J(F,G)=-13.4HZ J(C,F)=4.8HZ J(J,F)=9.0HZ J(G,C)=6.6HZ J(G,J)=7.2HZ
Hz ppm Int.1929.81 4.829 52 1841.92 4.609 47 1434.20 3.589 32 1433.72 3.588 32 1433.23 3.587 33 1432.62 3.585 33 1432.13 3.584 33 1431.03 3.581 34 1430.30 3.579 34 1429.69 3.578 35 1428.83 3.576 35 1428.10 3.574 36 1427.49 3.572 36 1427.12 3.571 37 1426.39 3.570 37 1425.90 3.568 38 1425.42 3.567 38 1424.44 3.565 39 1423.34 3.562 40 1422.97 3.561 40 1422.61 3.560 41 1422.24 3.559 41 1420.65 3.555 43 1419.92 3.553 43 1419.56 3.553 44 1418.70 3.550 45 1418.09 3.549 45 1416.63 3.545 47 1415.77 3.543 48 1413.94 3.538 50 1412.84 3.536 52 1410.40 3.530 56 1406.49 3.520 137 1401.25 3.507 268 1400.51 3.505 273 1395.26 3.492 419 1390.14 3.479 299 1389.04 3.476 317 1383.91 3.463 181 1378.66 3.450 36 1377.93 3.448 37 1376.71 3.445 34 1361.33 3.407 196 1356.08 3.394 156 1354.13 3.389 90 1350.59 3.380 974 1346.68 3.370 1000 1345.34 3.367 888 1340.70 3.355 710 1335.82 3.343 186 1332.40 3.334 44 1329.83 3.328 142 1056.27 2.643 296 1051.51 2.632 301 1047.24 2.621 328 1042.85 2.610 590 1038.21 2.598 433 1033.94 2.588 476 1029.17 2.576 456 991.09 2.480 445 984.50 2.464 529 983.89 2.462 579 977.29 2.446 542 971.19 2.431 364 970.58 2.429 399 963.99 2.413 317 830.81 2.079 655 823.49 2.061 660 821.90 2.057 646 814.58 2.039 547
liquid film
