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111-29-5

1,5-戊二醇(111-29-5)核磁图(1HNMR)

产品名称:1,5-戊二醇

CAS:111-29-5

分子式:C5H12O2

分子量: 104.15

InChI:InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2

InChIKey: ALQSHHUCVQOPAS-UHFFFAOYSA-N

Smiles:C(O)CCCCO

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    Mass

    MS-NW-1716          
    1,5-pentanediol
    C5H12O2             (Mass of molecular ion:    104)
    

       Source Temperature: 240 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       4.1
          17.0       1.3
          18.0       6.3
          19.0       6.1
          26.0       2.9
          27.0      27.9
          28.0      20.1
          29.0      33.6
          30.0       3.0
          31.0     100.0
          32.0       2.1
          33.0       2.7
          38.0       1.3
          39.0      17.0
          40.0       6.2
          41.0      70.6
          42.0      13.3
          43.0      28.9
          44.0      44.9
          45.0      14.7
          46.0       1.0
          53.0       6.7
          54.0       2.5
          55.0      51.2
          56.0      87.7
          57.0      56.9
          58.0       9.2
          61.0       3.3
          67.0      21.3
          68.0      32.2
          69.0       3.1
          71.0       3.1
          73.0       8.5
          74.0      15.3
          85.0       2.4
          86.0       2.1
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C5 H12 O2 0.04 ml : 0.5 ml CDCl3
    1,5-pentanediol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.645 B 2.13 C 1.57 D 1.48

         Hz     ppm     Int.
    

        333.00   3.719     76
        331.44   3.701     64
        330.50   3.691     58
        329.75   3.682     66
        326.81   3.650    370
        324.00   3.618     33
        320.81   3.583    144
        190.44   2.127   1000
        149.44   1.669     55
        147.00   1.642     35
        146.69   1.638     33
        146.13   1.632     37
        144.44   1.613     67
        143.06   1.598    128
        138.81   1.550    153
        138.00   1.541    159
        135.75   1.516    185
        134.44   1.502    144
        132.50   1.480     73
        131.13   1.465     37
        130.50   1.458     43
    

in CDCl3

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liquid film

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4880 A,200 M,liquid

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