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110-63-4

1,4-丁二醇(110-63-4)质谱(MS)

产品名称:1,4-丁二醇

CAS:110-63-4

分子式:C4H10O2

分子量: 90.12

InChI:InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

InChIKey: WERYXYBDKMZEQL-UHFFFAOYSA-N

Smiles:C(O)CCCO

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    Mass

    MS-NW-1818          
    1,4-butanediol
    C4H10O2             (Mass of molecular ion:     90)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          14.0       1.0
          15.0       5.6
          18.0       3.1
          19.0       4.2
          26.0       3.7
          27.0      23.5
          28.0       6.9
          29.0      18.9
          30.0       1.8
          31.0      94.1
          32.0       2.3
          33.0       1.1
          38.0       1.7
          39.0      13.8
          40.0       6.3
          41.0      40.7
          42.0     100.0
          43.0      15.0
          44.0      81.6
          45.0       6.1
          53.0       2.2
          54.0       1.5
          55.0       2.0
          57.0      21.7
          58.0       1.2
          59.0       1.3
          60.0       4.4
          62.0       2.3
          71.0      24.0
          72.0       8.1
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C4 H10 O2 0.05 ml : 0.5 ml DMSO-d6
    1,4-butanediol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.50 B 3.408 C 1.447

         Hz     ppm     Int.
    

       1804.20   4.515    561
       1799.07   4.502   1000
       1793.82   4.489    611
       1371.09   3.431    219
       1370.12   3.429    205
       1368.53   3.425    215
       1367.19   3.421    284
       1365.84   3.418    422
       1364.87   3.416    639
       1362.18   3.409    420
       1360.72   3.405    394
       1359.62   3.403    666
       1358.52   3.400    508
       1355.96   3.393    266
       1354.37   3.389    241
       1353.27   3.387    274
        585.57   1.466    361
        584.72   1.464    300
        582.03   1.457    469
        579.22   1.450    950
        576.42   1.443    503
        573.97   1.437    335
        573.00   1.434    427
    

in DMSO-d6

in CDCl3

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liquid film

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4880 A,200 M,liquid

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