94697-68-4

5,6-O-Isopropylidene-L-gulonic acid-1,4-lactone(94697-68-4) IR1

Product Name5,6-O-Isopropylidene-L-gulonic acid-1,4-lactone

CAS 94697-68-4

Molecular FormulaC9H14O6

Molecular Weight218.2

InChIInChI=1/C9H14O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4-7,10-11H,3H2,1-2H3/t4-,5+,6-,7+/s3

InChIKey JNTPPVKRHGNFKM-ONTCYOCHNA-N

Smiles[C@@H]1(OC(C)(C)OC1)[C@H]1OC(=O)[C@@H](O)[C@H]1O |&1:0,7,11,13,r|

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5,6-O-Isopropylidene-L-gulonic acid-1,4-lactone(94697-68-4) IR1
Mass

MS-IW-9558          
5,6-O-isopropylidene-L-gulonic acid gamma-lactone
C9H14O6             (Mass of molecular ion:    218)

   Source Temperature: 180 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       6.6
      18.0       3.8
      19.0       2.3
      27.0       4.9
      28.0       4.5
      29.0       8.8
      30.0       2.1
      31.0       8.0
      39.0       5.3
      40.0       1.4
      41.0      11.9
      42.0      10.4
      43.0     100.0
      44.0       7.0
      45.0       3.2
      53.0       1.1
      55.0      14.9
      56.0       1.9
      57.0      13.9
      58.0       8.4
      59.0      26.9
      60.0       6.5
      61.0      11.7
      68.0       2.3
      69.0      13.6
      70.0       2.2
      71.0       5.4
      72.0      11.0
      73.0      13.3
      74.0       1.2
      83.0       4.3
      85.0      10.4
      86.0       3.9
      87.0       2.2
      97.0       9.4
      98.0       1.3
      99.0       3.0
     101.0      58.9
     102.0       3.6
     103.0       1.1
     113.0       2.2
     115.0      15.0
     116.0       2.0
     125.0      39.8
     126.0       2.9
     143.0       1.0
     144.0       1.0
     160.0       8.8
     161.0       1.5
     175.0       5.0
     203.0      60.8
     204.0       5.5
     205.0       1.0

400 MHz in DMSO-d6

5,6-O-Isopropylidene-L-gulonic acid-1,4-lactone(94697-68-4) IR1

¹H NMR	399.65 MHz
C₉ H₁₄ O₆	0.042 g : 0.5 ml DMSO-d₆
5,6-O-isopropylidene-L-gulonic acid gamma-lactone

    Assign.     Shift(ppm)

      A             5.91
      B             5.47
      C             4.430
      D             4.29
      E             4.26
      F             4.215
      G     *1      4.074
      J     *1      3.765
      K     *2      1.350
      L     *2      1.291
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   2363.89   5.915    343
   2356.45   5.897    346
   2187.26   5.473    210
   2186.65   5.472    219
   2182.98   5.463    221
   1776.73   4.446    156
   1772.09   4.435    163
   1769.29   4.428    145
   1764.65   4.416    159
   1722.53   4.311     54
   1720.09   4.304     55
   1714.11   4.290    152
   1711.55   4.283    195
   1710.94   4.282    197
   1704.59   4.266    208
   1702.15   4.260     35
   1698.24   4.250    101
   1696.04   4.244     82
   1689.70   4.228    131
   1686.77   4.221     98
   1685.18   4.217    145
   1682.37   4.210    122
   1680.66   4.206     87
   1677.86   4.199     66
   1635.38   4.093    135
   1628.91   4.076    130
   1626.59   4.071    129
   1620.36   4.055    102
   1511.47   3.782    146
   1505.13   3.767    143
   1502.81   3.761    114
   1496.70   3.746    104
    539.67   1.351   1000
    516.11   1.292    984

in DMSO-d6