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34713-94-5

DL-2-甲基-1-丁醇(34713-94-5)Raman光谱

产品名称:DL-2-甲基-1-丁醇

CAS:34713-94-5

分子式:C5H12O

分子量: 88.15

InChI:InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

InChIKey: QPRQEDXDYOZYLA-UHFFFAOYSA-N

Smiles:C(O)C(C)CC

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    Mass

    MS-NW-1090          
    (+-)-2-methyl-1-butanol
    C5H12O              (Mass of molecular ion:     88)
    

       Source Temperature: 240 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          15.0       2.3
          18.0       2.1
          26.0       2.5
          27.0      22.3
          28.0       4.3
          29.0      70.1
          30.0       2.0
          31.0      37.0
          33.0       1.4
          38.0       1.5
          39.0      16.6
          40.0       2.6
          41.0      87.8
          42.0      18.1
          43.0      14.4
          45.0       7.3
          50.0       1.2
          51.0       1.2
          53.0       2.5
          55.0      28.2
          56.0      87.8
          57.0     100.0
          58.0       4.8
          59.0       3.9
          69.0       1.6
          70.0      42.4
          71.0       3.5
    

400 MHz in CDCl3

90 MHz in CDCl3

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    1H NMR 399.65 MHz
    C5 H12 O 0.05 ml : 0.5 ml CDCl3
    (+-)-2-methyl-1-butanol
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 3.482 B *1 3.392 C 2.68 D 1.53 E *2 1.45 F *2 1.128 G 0.906 J 0.904 J(A,B)=-10.5HZ J(A,D)=5.9HZ J(B,D)=6.5HZ J(E,F)=-13.4HZ

         Hz     ppm     Int.
    

       1401.12   3.506    133
       1395.26   3.492    132
       1390.63   3.480    222
       1384.77   3.465    219
       1363.04   3.411    211
       1356.57   3.395    196
       1352.54   3.385    135
       1346.07   3.369    125
       1071.41   2.681    599
        621.70   1.556     51
        620.61   1.553     35
        615.11   1.540     77
        609.13   1.525     84
        608.52   1.523     87
        602.66   1.508     78
        602.05   1.507     79
        596.31   1.493     47
        594.48   1.488     77
        588.87   1.474     59
        587.04   1.469     85
        585.45   1.465     53
        583.37   1.460     33
        581.18   1.455    104
        579.71   1.451     48
        578.49   1.448     44
        575.81   1.441     68
        573.73   1.436     93
        568.36   1.423     68
        566.28   1.417     38
        465.82   1.166     91
        458.50   1.148    117
        452.51   1.133     73
        451.42   1.130     82
        450.68   1.128     85
        445.07   1.114     90
        443.60   1.110     49
        437.99   1.096     56
        437.26   1.095     60
        430.18   1.077     31
        369.02   0.924    549
        364.62   0.913   1000
        361.57   0.905    971
        357.91   0.896    922
        354.13   0.887    405
        350.10   0.877     55
        346.44   0.867     34
    

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    1H NMR 89.56 MHz
    C5 H12 O 0.04 ml : 0.5 ml CDCl3
    (+-)-2-methyl-1-butanol
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 3.533 B *1 3.368 C 2.15 D 1.81 to 0.75 E 0.914 F 0.911

         Hz     ppm     Int.
    

        313.31   3.499    175
        310.63   3.469    168
        307.50   3.434    198
        304.75   3.403    173
        192.38   2.149   1000
        132.69   1.482     48
        131.13   1.465     45
        126.50   1.413     45
        123.69   1.382     54
         99.88   1.116     49
         94.56   1.056     63
         90.19   1.008     41
         87.63   0.979    136
         86.06   0.961    202
         84.50   0.944    495
         81.81   0.914    177
         80.00   0.894    233
         78.13   0.873    357
         75.25   0.841     82
         73.75   0.824     72
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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