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112-27-6

三甘醇(112-27-6)核磁图(1HNMR)

产品名称:三甘醇

CAS:112-27-6

分子式:C6H14O4

分子量: 150.17

InChI:InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

InChIKey: ZIBGPFATKBEMQZ-UHFFFAOYSA-N

Smiles:C(OCCO)COCCO

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    Mass

    MS-NW-5541          
    3,6-dioxa-1,8-octanediol
    C6H14O4             (Mass of molecular ion:    150)
    

       Source Temperature: 250 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          15.0       2.8
          18.0       1.0
          19.0       3.6
          27.0       6.1
          28.0       5.5
          29.0       5.8
          31.0       8.2
          43.0       6.2
          44.0       8.4
          45.0     100.0
          46.0       2.4
          58.0      11.7
          59.0       4.7
          75.0       8.5
          87.0       3.6
          88.0       2.8
          89.0      13.1
          90.0       4.0
         101.0       1.1
         102.0       1.0
         119.0       2.2
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C6 H14 O4 0.05 ml : 0.5 ml CDCl3
    3,6-dioxa-1,8-octanediol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.01 B 3.72 C 3.672 D 3.603

         Hz     ppm     Int.
    

       1603.39   4.012    122
       1490.36   3.730    208
       1486.57   3.720    217
       1467.65   3.673   1000
       1462.52   3.660     53
       1458.74   3.651     30
       1450.93   3.631     32
       1444.58   3.615    409
       1442.99   3.611    173
       1441.16   3.607    258
       1439.58   3.603    383
       1437.50   3.597    153
       1435.30   3.592    306
       1429.81   3.578     28
       1428.34   3.574     26
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,100M,liquid

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