L-(-)-SORBOSE(87-79-6) IR1

Product NameL-(-)-SORBOSE

CAS 87-79-6

Molecular FormulaC6H12O6

Molecular Weight180.16

InChIInChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1

InChIKey LKDRXBCSQODPBY-BGPJRJDNSA-N

SmilesO[C@]1(CO)OC[C@H](O)[C@@H](O)[C@@H]1O

Request For Quotation

Mass

MS-NW-1787          
L-(-)-sorbose
C6H12O6             (Mass of molecular ion:    180)

   Source Temperature: 190 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      13.0       2.2
      14.0       8.2
      15.0      48.8
      16.0       1.0
      17.0       7.8
      18.0      34.4
      19.0      15.9
      25.0       1.7
      26.0       6.7
      27.0      15.1
      28.0      12.3
      29.0      55.5
      30.0      13.8
      31.0     100.0
      32.0      11.6
      33.0       4.6
      38.0       1.0
      39.0       4.4
      40.0       1.7
      41.0       6.1
      42.0      29.7
      43.0      90.9
      44.0      27.7
      45.0      16.4
      47.0       1.7
      49.0       3.0
      53.0       1.5
      54.0       1.5
      55.0       9.2
      56.0       5.0
      57.0      16.5
      58.0       3.8
      59.0       3.7
      60.0      48.6
      61.0      60.5
      62.0       3.0
      68.0       2.3
      69.0       4.7
      70.0       1.0
      71.0      18.8
      72.0      33.1
      73.0      63.3
      74.0       5.2
      75.0       1.0
      77.0       2.6
      84.0       1.2
      85.0       9.1
      86.0       6.6
      87.0       1.5
      89.0       3.1
      90.0       9.5
      91.0       3.2
      96.0       1.3
      97.0       1.5
     101.0       1.5
     102.0       2.8
     103.0      16.9
     104.0       1.1
     113.0       2.3
     115.0       1.1
     121.0       1.2
     131.0       3.1
     149.0       4.1

400 MHz in D2O

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₁₂ O₆	0.037 g : 0.5 ml D₂O
L-(-)-sorbose

    Assign.     Shift(ppm)

      A             3.75
      B             3.70
      C     *1      3.67
      D     *1      3.65
      E             3.60
      F             3.516
      G             3.498
     
     THE SOLVENT SIGNAL SUPPRESSED.
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   1497.19   3.747    281
   1492.19   3.734    363
   1487.30   3.722    449
   1484.99   3.716    713
   1479.74   3.703    274
   1476.93   3.696    177
   1473.14   3.687    972
   1471.07   3.681    773
   1461.06   3.656   1000
   1450.93   3.631    748
   1446.53   3.620    374
   1442.99   3.611    265
   1441.16   3.607    183
   1410.77   3.531    824
   1402.10   3.509    761
   1399.05   3.501    707
   1392.94   3.486    564

¹H NMR	399.65 MHz
C₆ H₁₂ O₆	0.040 g : 0.5 ml DMSO-d₆
L-(-)-sorbose

    Assign.     Shift(ppm)

      A             5.27
      B             4.84
      C             4.67
      D             4.58
      E             4.39
      F     *1      3.43
      G          3.42 to 3.39
      J             3.63
      K             3.25
      L     *1      3.22
      M             3.19
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   2105.83   5.270    415
   1934.94   4.842    258
   1929.93   4.830    263
   1867.92   4.674    265
   1863.28   4.663    267
   1836.18   4.595    118
   1830.81   4.582    161
   1829.10   4.577    167
   1823.61   4.564    123
   1758.67   4.401    258
   1751.83   4.384    268
   1375.98   3.443    210
   1365.72   3.418   1000
   1356.81   3.395    346
   1352.66   3.385    262
   1345.70   3.368    238
   1343.75   3.363    172
   1338.87   3.351    106
   1334.23   3.339     95
   1297.97   3.248    185
   1294.92   3.241    147
   1294.68   3.240    147
   1292.60   3.235    211
   1287.11   3.221    273
   1281.25   3.206    255
   1271.36   3.182    100

in DMSO-d6