1,3-Propane sultone(1120-71-4) IR1

Product Name1,3-Propane sultone

CAS 1120-71-4

Molecular FormulaC3H6O3S

Molecular Weight122.14

InChIInChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2

InChIKey FSSPGSAQUIYDCN-UHFFFAOYSA-N

SmilesO=S1(OCCC1)=O

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Mass

MS-IW-5639          
1,3-propanesultone
C3H6O3S             (Mass of molecular ion:    122)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      17.0       9.6
      18.0      54.2
      26.0       5.8
      27.0      12.2
      28.0     100.0
      29.0      30.5
      30.0      25.8
      31.0       2.2
      32.0       4.6
      38.0       1.5
      39.0       6.3
      40.0       3.9
      41.0      10.0
      42.0       6.9
      43.0       1.8
      44.0       1.1
      48.0       7.1
      55.0       4.6
      56.0       1.2
      57.0      36.7
      58.0      65.3
      59.0       2.7
      64.0       9.8
      65.0       8.3
      66.0       3.4
      92.0       1.3
     121.0       3.8
     122.0       9.1
     123.0       1.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₃ H₆ O₃ S	0.040 g : 0.5 ml CDCl₃
1,3-propanesultone

    Assign.     Shift(ppm)

      A             4.491
      B             3.250
      C             2.640

     Hz     ppm     Int.

   1801.88   4.509    561
   1795.04   4.492   1000
   1791.75   4.484     66
   1790.53   4.481     64
   1788.21   4.475    554
   1784.67   4.466     32
   1307.25   3.271    489
   1299.56   3.252    587
   1298.34   3.249    324
   1291.75   3.233    545
   1068.36   2.674    157
   1065.67   2.667     37
   1061.52   2.657    404
   1060.42   2.654    216
   1059.69   2.652    144
   1054.81   2.640    340
   1053.59   2.637    367
   1052.86   2.635    344
   1048.10   2.623    130
   1046.02   2.618    324
   1039.18   2.601    128

in CDCl3