502-42-1

Cycloheptanone(502-42-1) MS

Product NameCycloheptanone

CAS 502-42-1

Molecular FormulaC7H12O

Molecular Weight112.17

InChIInChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2

InChIKey CGZZMOTZOONQIA-UHFFFAOYSA-N

SmilesC1(=O)CCCCCC1

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Cycloheptanone(502-42-1) MS
Mass

MS-NW-0952          
cycloheptanone
C7H12O              (Mass of molecular ion:    112)

   Source Temperature: 280 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       2.6
      17.0       1.1
      18.0       5.3
      26.0       4.7
      27.0      34.4
      28.0      25.0
      29.0      15.7
      32.0       1.2
      38.0       2.6
      39.0      33.0
      40.0       8.2
      41.0      89.0
      42.0      40.7
      43.0      16.1
      50.0       2.0
      51.0       2.8
      52.0       1.1
      53.0       6.0
      54.0       4.7
      55.0      95.2
      56.0      58.3
      57.0       4.7
      58.0       3.6
      67.0       6.6
      68.0     100.0
      69.0      35.1
      70.0      12.6
      71.0       1.8
      79.0       3.4
      81.0       1.1
      83.0      15.5
      84.0      32.3
      85.0       2.1
      94.0       3.9
      97.0       6.2
     112.0      42.9
     113.0       3.6

90 MHz in CDCl3

Cycloheptanone(502-42-1) MS

¹H NMR	89.56 MHz
C₇ H₁₂ O	0.04 ml : 0.5 ml CDCl₃
cycloheptanone

    Assign.     Shift(ppm)

      A             2.49
      B          1.89 to 1.49

     Hz     ppm     Int.

    226.19   2.526    234
    224.31   2.505    244
    223.56   2.497    241
    221.13   2.470    234
    220.69   2.465    234
    219.81   2.455    228
    218.75   2.443    230
    165.50   1.848     33
    163.63   1.828     45
    151.44   1.691   1000
    150.13   1.677    846

in CDCl3