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5910-25-8

3-苯基-2,4-戊二酮(5910-25-8)红外图谱(IR1)

分子式:C11H12O2

分子量: 176.21

InChI:InChI=1S/C11H12O2/c1-8(12)11(9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3

InChIKey: YIWTXSVNRCWBAC-UHFFFAOYSA-N

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

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    Mass

    MS-KW-0188          
    3-phenyl-2,4-pentanedione
    C11H12O2            (Mass of molecular ion:    176)
    

       Source Temperature: 240 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       3.6
          27.0       8.1
          28.0       2.3
          38.0       1.2
          39.0       7.3
          41.0       1.2
          42.0       1.2
          43.0      98.8
          44.0       2.3
          50.0       2.9
          51.0       9.2
          52.0       1.9
          53.0       2.3
          55.0      71.7
          56.0       2.4
          62.0       2.9
          63.0       8.5
          64.0       2.3
          65.0       5.7
          66.0       2.1
          74.0       1.3
          75.0       1.6
          76.0       1.2
          77.0      15.5
          78.0       3.4
          79.0       6.1
          87.0       1.0
          89.0       9.3
          90.0       5.9
          91.0      30.3
          92.0       4.2
         102.0       1.3
         103.0       5.9
         104.0       1.5
         105.0      14.2
         106.0       1.3
         115.0      26.9
         116.0      13.5
         117.0       1.9
         118.0       2.5
         119.0       5.8
         128.0       1.4
         129.0       2.5
         131.0       2.4
         133.0      41.1
         134.0      66.1
         135.0       6.5
         158.0       2.3
         161.0      79.9
         162.0       8.8
         175.0       3.0
         176.0     100.0
         177.0      13.2
         178.0       1.2
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C11 H12 O2 0.038 g : 0.5 ml CDCl3
    3-phenyl-2,4-pentanedione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 16.7 B 7.383 C 7.335 D 7.177 E 1.886

         Hz     ppm     Int.
    

       6669.92  16.690    190
       2961.67   7.411     31
       2959.96   7.407     57
       2955.08   7.395     33
       2952.88   7.389    118
       2951.66   7.386     83
       2947.27   7.375     52
       2945.80   7.371    117
       2945.07   7.370     84
       2937.99   7.352     37
       2936.52   7.348     78
       2935.06   7.345     47
       2929.20   7.330     73
       2873.05   7.189    115
       2871.58   7.186    164
       2869.38   7.180     40
       2866.46   7.173     60
       2864.75   7.169    107
       2863.53   7.166     93
        753.91   1.887   1000
    

in CDCl3

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KBr disk

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Nujol

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