METHYL-BETA-D-XYLOPYRANOSIDE(612-05-5) Raman

Product NameMETHYL-BETA-D-XYLOPYRANOSIDE

CAS 612-05-5

Molecular FormulaC6H12O5

Molecular Weight164.16

InChIInChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6-/s3

InChIKey ZBDGHWFPLXXWRD-DQCLPXBLNA-N

Smiles[C@@H]1(OC)OC[C@@H](O)[C@H](O)[C@H]1O |&1:0,5,7,9,r|

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Mass

MS-IW-9315          
methyl beta-D-xylopyranoside
C6H12O5             (Mass of molecular ion:    164)

   Source Temperature: 110 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      15.0       6.3
      18.0       2.4
      19.0       3.8
      27.0       4.1
      28.0       5.3
      29.0      11.6
      30.0       2.0
      31.0      11.8
      32.0       1.5
      33.0       6.9
      39.0       1.7
      40.0       1.1
      41.0       3.5
      42.0       7.1
      43.0      16.4
      44.0       9.0
      45.0       9.9
      55.0       3.0
      56.0       2.1
      57.0      14.3
      58.0       5.0
      59.0       4.8
      60.0     100.0
      61.0      31.3
      62.0       1.1
      68.0       1.3
      69.0       4.6
      71.0      12.0
      72.0       1.1
      73.0      42.3
      74.0      34.1
      75.0       2.6
      85.0       2.4
      86.0       7.7
      87.0       3.6
      91.0       1.0
     100.0       3.1
     114.0       2.7
     116.0       1.3
     133.0       3.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₁₂ O₅	0.035 g : 0.5 ml DMSO-d₆
methyl beta-D-xylopyranoside

    Assign.     Shift(ppm)

      A     *1      5.07
      B     *1      4.96
      C             3.99
      D             3.698
      E             3.353
      F             3.261
      G             3.082
      J             3.037
      K             2.934
     
     J(C,G) = 8.8 HZ
     J(D,J) = -11.2 HZ
     J(D,F) = 5.3 HZ

     Hz     ppm     Int.

   2027.59   5.074    174
   2022.58   5.061    172
   1984.38   4.966    255
   1979.49   4.954    302
   1599.98   4.004    137
   1592.29   3.985    142
   1486.33   3.720     50
   1480.96   3.706     55
   1475.10   3.691     55
   1469.73   3.678     54
   1339.97   3.353   1000
   1308.72   3.275     32
   1305.05   3.266     33
   1303.59   3.262     34
   1299.93   3.253     50
   1294.80   3.240     35
   1243.04   3.111     33
   1238.16   3.099     33
   1234.13   3.089     62
   1229.37   3.077     62
   1225.34   3.067     35
   1219.60   3.052     76
   1209.11   3.026     69
   1208.37   3.024     78
   1197.88   2.998     52
   1182.62   2.960     43
   1177.61   2.947     44
   1174.93   2.940     46
   1173.71   2.937     39
   1170.04   2.928     45
   1168.70   2.925     39
   1166.02   2.918     32
   1161.13   2.906     30

in D2O

in DMSO-d6