Benzylacetone(2550-26-7) MS

Product NameBenzylacetone

CAS 2550-26-7

Molecular FormulaC10H12O

Molecular Weight148.2

InChIInChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey AKGGYBADQZYZPD-UHFFFAOYSA-N

SmilesCC(=O)CCC1=CC=CC=C1

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Mass

MS-NW-4026          
4-phenyl-2-butanone
C10H12O             (Mass of molecular ion:    148)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       3.7
      27.0       5.8
      28.0       1.0
      38.0       1.1
      39.0       7.4
      41.0       2.0
      43.0     100.0
      44.0       2.4
      50.0       4.0
      51.0      11.3
      52.0       2.7
      53.0       1.6
      55.0       3.9
      62.0       1.2
      63.0       4.0
      65.0       9.1
      71.0       1.1
      74.0       1.4
      75.0       1.1
      76.0       1.1
      77.0      16.8
      78.0      11.2
      79.0      12.6
      89.0       2.1
      91.0      60.1
      92.0       6.2
     102.0       1.3
     103.0       9.3
     104.0      10.9
     105.0      80.9
     106.0       9.2
     115.0       3.6
     129.0       2.5
     130.0       1.5
     131.0       1.0
     133.0      13.9
     134.0       1.6
     147.0       3.5
     148.0      72.5
     149.0       8.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₂ O	0.04 ml : 0.5 ml CDCl₃
4-phenyl-2-butanone

    Assign.     Shift(ppm)

      A          7.41 to 6.99
      B             2.87
      C             2.75
      D             2.11

     Hz     ppm     Int.

    655.75   7.322     30
    650.06   7.259     62
    648.88   7.246     52
    646.19   7.216    416
    644.63   7.198    366
    641.56   7.164     72
    639.44   7.140     46
    638.75   7.133     45
    636.75   7.110     36
    265.00   2.959     44
    257.81   2.879    101
    253.06   2.826    194
    250.00   2.792    186
    245.38   2.740    105
    244.81   2.734     93
    238.00   2.658     44
    189.25   2.114   1000

in CDCl3