50-70-4

Sorbitol(50-70-4) MS

Product NameSorbitol

CAS 50-70-4

Molecular FormulaC6H14O6

Molecular Weight182.17

InChIInChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N

SmilesOC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

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Sorbitol(50-70-4) MS
Mass

MS-NW-1785          
D-glucitol
C6H14O6             (Mass of molecular ion:    182)

   Source Temperature: 220 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      14.0       1.0
      15.0      15.7
      17.0       1.4
      18.0       6.9
      19.0      18.0
      26.0       1.5
      27.0      10.7
      28.0      13.8
      29.0      18.4
      30.0       3.2
      31.0      34.8
      32.0       2.0
      39.0       3.6
      41.0       8.0
      42.0       9.3
      43.0      48.6
      44.0      32.0
      45.0      32.0
      46.0       1.6
      47.0       2.0
      55.0      11.5
      56.0      31.6
      57.0      25.3
      58.0       1.8
      59.0       1.8
      60.0      18.1
      61.0      83.7
      62.0       3.2
      69.0       4.5
      71.0       7.1
      72.0       1.7
      73.0     100.0
      74.0      46.2
      75.0       3.5
      85.0      10.9
      86.0       1.9
      87.0       1.6
      89.0       1.1
      91.0       7.8
      97.0       2.0
     103.0      41.5
     104.0       4.6
     115.0       4.0
     133.0      12.3
     146.0       1.0

400 MHz in DMSO-d6

Sorbitol(50-70-4) MS

¹H NMR	399.65 MHz
C₆ H₁₄ O₆	0.040 g : 0.5 ml DMSO-d₆
D-glucitol

    Assign.     Shift(ppm)

      A             4.56
      B             4.49
      C             4.48
      D             4.39
      E             4.34
      F             4.12
      G             3.671
      J     *1      3.58
      K             3.55
      L             3.48
      M     *2      3.44
      N             3.39
      P     *1      3.37
      Q     *2      3.35
     
     ASSIGNED BY H-H AND C-H COSY.
     J(A,K)=4.6HZ
     J(B,M)=J(B,Q)=6.2HZ
     J(C,L)=5.7HZ
     J(D,N)=5.9HZ
     J(E,J)=J(E,P)=5.7HZ
     J(F,G)=6.7HZ
     J(G,K)=4.4HZ
     J(G,N)=1.8HZ
     J(J,L)=3.3HZ
     J(K,M)=5.6HZ
     J(K,Q)=5.7HZ
     J(L,N)=7.8HZ
     J(L,P)=5.5HZ
     J(M,Q)=-11.0HZ

     Hz     ppm     Int.

   1826.17   4.570    677
   1821.53   4.558    690
   1798.83   4.502    292
   1792.60   4.486   1000
   1786.87   4.472    855
   1758.18   4.400    624
   1752.32   4.385    646
   1738.77   4.351    285
   1733.03   4.337    654
   1727.42   4.323    289
   1650.39   4.130    673
   1643.68   4.113    723
   1473.88   3.688    156
   1472.05   3.684    167
   1469.48   3.677    201
   1467.41   3.672    295
   1465.33   3.667    176
   1462.89   3.661    185
   1460.94   3.656    181
   1439.82   3.603    126
   1436.52   3.595    145
   1434.08   3.589    135
   1430.66   3.580    172
   1428.83   3.576    214
   1425.54   3.567    216
   1423.22   3.562    339
   1419.68   3.553    284
   1418.46   3.550    298
   1412.96   3.536    213
   1408.08   3.524     98
   1403.56   3.512     72
   1400.27   3.504     63
   1397.71   3.498    142
   1393.68   3.488    230
   1392.21   3.484    188
   1389.65   3.478    250
   1387.82   3.473    266
   1382.69   3.460    336
   1380.86   3.456    159
   1377.08   3.446    272
   1371.70   3.433    168
   1364.62   3.415    314
   1363.65   3.413    268
   1361.57   3.407    239
   1359.62   3.403    248
   1357.67   3.398    253
   1355.59   3.392    361
   1353.76   3.388    415
   1348.51   3.375    477
   1343.02   3.361    497
   1337.40   3.347    369
   1332.28   3.334    189
   1326.54   3.320    114

in D2O

in DMSO-d6