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Back ChemicalBook Home>CAS DataBase List>6743-67-5More Spectrum> Heptyl β-D-xylopyranoside(6743-67-5) MS

Heptyl β-D-xylopyranoside(6743-67-5) MS

Molecular FormulaC12H24O5

Molecular Weight248.32

InChIInChI=1S/C12H24O5/c1-2-3-4-5-6-7-16-12-11(15)10(14)9(13)8-17-12/h9-15H,2-8H2,1H3/t9-,10+,11-,12-/m1/s1

InChIKey VPZOXBIXIXVLTM-WRWGMCAJSA-N

SmilesO1C([H])([H])[C@]([H])([C@@]([H])([C@]([H])([C@]1([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H])O[H])O[H]


  • Mass

    MS-IW-9746          
    heptyl beta-D-xylopyranoside
    C12H24O5            (Mass of molecular ion:    248)
    

       Source Temperature: 170 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          15.0       1.4
          18.0       3.1
          19.0       2.6
          27.0       6.2
          28.0       3.0
          29.0      14.0
          31.0       7.0
          39.0       3.8
          40.0       1.2
          41.0      22.3
          42.0       9.4
          43.0      32.4
          44.0       5.7
          45.0       7.3
          47.0       1.4
          54.0       1.2
          55.0      16.0
          56.0      14.7
          57.0     100.0
          58.0       7.1
          59.0       1.0
          60.0      68.7
          61.0      10.0
          68.0       3.6
          69.0      13.6
          70.0      12.9
          71.0       7.5
          73.0      84.1
          74.0      15.1
          75.0       1.2
          83.0       1.6
          85.0       3.5
          86.0      17.4
          87.0       3.6
          89.0       2.4
          96.0       1.0
          97.0       1.6
          98.0       5.2
          99.0      20.0
         100.0       1.6
         103.0       1.8
         114.0       5.2
         115.0       3.3
         133.0       3.3
         145.0       6.2
         158.0       3.6
         217.0       1.1
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C12 H24 O5 0.038 g : 0.5 ml DMSO-d6
    heptyl beta-D-xylopyranoside
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.96 B 4.93 D 4.057 E *1 3.67 F 3.67 G *1 3.402 J 3.259 K 3.076 L 3.011 M 2.928 N 1.501 P 1.24 Q 0.860 ASSIGNED BY H-H AND C-H COSY, AND ADDITION OF D2O. J(A,M)=5.0HZ J(B,J)=J(B,K)=4.8HZ J(D,M)=7.6HZ J(E,G)=-9.5HZ J(F,L)=-11.2HZ J(F,J)=4.8HZ J(J,K)=8.8HZ J(J,L)=10.5HZ J(K,M)=8.9HZ

         Hz     ppm     Int.
    

       1985.84   4.969    530
       1980.83   4.957    539
       1974.49   4.941    758
       1969.60   4.929    901
       1625.12   4.067    368
       1617.55   4.048    380
       1478.27   3.699     92
       1476.20   3.694    159
       1471.44   3.682    273
       1468.87   3.676    124
       1464.97   3.666    248
       1461.91   3.658    224
       1459.72   3.653    186
       1455.20   3.642     96
       1371.22   3.432     82
       1364.50   3.415    187
       1361.57   3.407     89
       1357.91   3.398    102
       1354.98   3.391    163
       1348.27   3.374     78
       1317.99   3.298     37
       1312.87   3.286     63
       1309.20   3.276     63
       1307.74   3.273     92
       1304.08   3.264    100
       1302.73   3.260     99
       1298.95   3.251    112
       1297.49   3.247     64
       1293.95   3.238    100
       1288.70   3.225     54
       1240.72   3.105     90
       1235.96   3.093     93
       1231.93   3.083    178
       1227.17   3.071    182
       1223.14   3.061    100
       1218.38   3.049    105
       1214.11   3.038    193
       1203.61   3.012    220
       1203.00   3.011    228
       1192.50   2.984    147
       1181.15   2.956    118
       1176.15   2.943    126
       1173.46   2.937    136
       1172.24   2.934    111
       1168.46   2.924    138
       1167.24   2.921    115
       1164.55   2.914     93
       1159.55   2.902     89
        613.16   1.535     38
        612.79   1.534     38
        611.57   1.531     36
        606.32   1.518    125
        599.37   1.500    192
        592.16   1.482    155
        585.57   1.466     57
        512.21   1.282    322
        504.39   1.263    537
        500.98   1.254    584
        350.95   0.879    296
        344.24   0.862   1000
        337.16   0.844    341
    

in DMSO-d6



Heptyl β-D-xylopyranoside(6743-67-5) MS Atlas of Related Products

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