Isobutyrophenone(611-70-1) ¹³C NMR

Product NameIsobutyrophenone

CAS 611-70-1

Molecular FormulaC10H12O

Molecular Weight148.2

InChIInChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey BSMGLVDZZMBWQB-UHFFFAOYSA-N

SmilesC(C1=CC=CC=C1)(=O)C(C)C

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Mass

MS-NW-1500          
isobutyrophenone
C10H12O             (Mass of molecular ion:    148)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      27.0       3.9
      28.0       1.0
      39.0       2.9
      41.0       3.3
      43.0       2.2
      50.0       3.9
      51.0      13.3
      52.0       1.1
      74.0       1.0
      76.0       1.6
      77.0      37.0
      78.0       3.1
     105.0     100.0
     106.0       7.8
     148.0       7.8

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₂ O	0.04 ml : 0.5 ml CDCl₃
isobutyrophenone

    Assign.     Shift(ppm)

      A             7.95
      B          7.67 to 7.31
      C             3.543
      D             1.216

     Hz     ppm     Int.

    717.31   8.010     84
    715.50   7.990     93
    713.63   7.969     39
    712.56   7.957     38
    712.06   7.951     37
    710.19   7.930     71
    708.88   7.916     33
    707.56   7.901    128
    677.81   7.569     30
    676.44   7.553     35
    675.94   7.548     37
    675.19   7.539     30
    673.31   7.518    122
    672.56   7.510    173
    671.19   7.495    170
    670.19   7.484     86
    669.63   7.477     61
    668.63   7.466     61
    666.88   7.447     57
    665.88   7.436     57
    665.19   7.428     90
    664.75   7.423     82
    660.00   7.370     33
    324.88   3.628     44
    318.13   3.553     61
    311.25   3.476     49
    112.19   1.253   1000
    110.00   1.229     35
    105.38   1.177    910
    103.25   1.153     35

in CDCl3