3-Mercapto-1,2-propanediol(96-27-5) Raman

Product Name3-Mercapto-1,2-propanediol

CAS 96-27-5

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

Request For Quotation

¹HNMR

IR1

Raman

Mass

MS-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

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