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5349-62-2

4-甲基-1-苯基-2-戊酮(5349-62-2)质谱(MS)

分子式:C12H16O

分子量: 176.25

InChI:InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey: DTYGTEGDVPAKDA-UHFFFAOYSA-N

Smiles:C(C1=CC=CC=C1)C(=O)CC(C)C

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    Mass

    MS-NW-6054          
    4-methyl-1-phenyl-2-pentanone
    C12H16O             (Mass of molecular ion:    176)
    

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

          27.0       4.6
          28.0       1.0
          29.0      13.8
          39.0       8.0
          41.0      23.3
          42.0       1.7
          43.0      11.8
          50.0       1.1
          51.0       2.9
          55.0       1.2
          57.0     100.0
          58.0       4.6
          63.0       2.9
          65.0      11.3
          69.0       2.2
          77.0       1.3
          84.0       1.1
          85.0      91.8
          86.0       5.5
          89.0       2.7
          90.0       1.9
          91.0      38.2
          92.0       6.0
         105.0       1.6
         119.0       1.4
         176.0       4.4
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C12 H16 O 0.05 ml : 0.5 ml CDCl3
    4-methyl-1-phenyl-2-pentanone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.305 B 7.244 C 7.185 D 3.642 E 2.309 F 2.124 G 0.862

         Hz     ppm     Int.
    

       2929.69   7.331     49
       2928.34   7.328     83
       2926.76   7.324     38
       2923.22   7.315     59
       2921.51   7.311    212
       2919.92   7.307    131
       2915.41   7.295     82
       2914.06   7.292    186
       2911.99   7.287     47
       2901.98   7.262     50
       2900.63   7.258     98
       2899.29   7.255     68
       2895.63   7.246     37
       2893.31   7.240    115
       2890.75   7.234     32
       2885.99   7.222     37
       2875.85   7.196    166
       2874.39   7.193    206
       2872.31   7.188     54
       2867.68   7.176    152
       2867.19   7.175    144
       1455.81   3.643    466
        926.64   2.319    296
        919.68   2.302    362
        863.28   2.161     42
        856.57   2.144     74
        849.85   2.127     84
        842.77   2.109     65
        836.18   2.093     37
        347.90   0.871   1000
        341.19   0.854    971
    

in CDCl3

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liquid film

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