5910-25-8

3-苯基-2,4-戊二酮(5910-25-8)质谱(MS)

产品名称:3-苯基-2,4-戊二酮

CAS:5910-25-8

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

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

¹H NMR	399.65 MHz
C₁₁ H₁₂ O₂	0.038 g : 0.5 ml CDCl₃
3-phenyl-2,4-pentanedione

    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