5349-62-2

4-甲基-1-苯基-2-戊酮(5349-62-2)质谱(MS)

产品名称:4-甲基-1-苯基-2-戊酮

CAS:5349-62-2

分子式:C12H16O

分子量: 176.25

InChI:InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey: DTYGTEGDVPAKDA-UHFFFAOYSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-NW-6054          
4-methyl-1-phenyl-2-pentanone
C12H16O             (Mass of molecular ion:    176)

   Source Temperature: 250 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       4.6
      28.0       1.0
      29.0      13.8
      39.0       8.0
      41.0      23.3
      42.0       1.7
      43.0      11.8
      50.0       1.1
      51.0       2.9
      55.0       1.2
      57.0     100.0
      58.0       4.6
      63.0       2.9
      65.0      11.3
      69.0       2.2
      77.0       1.3
      84.0       1.1
      85.0      91.8
      86.0       5.5
      89.0       2.7
      90.0       1.9
      91.0      38.2
      92.0       6.0
     105.0       1.6
     119.0       1.4
     176.0       4.4

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₆ O	0.05 ml : 0.5 ml CDCl₃
4-methyl-1-phenyl-2-pentanone

    Assign.     Shift(ppm)

      A             7.305
      B             7.244
      C             7.185
      D             3.642
      E             2.309
      F             2.124
      G             0.862

     Hz     ppm     Int.

   2929.69   7.331     49
   2928.34   7.328     83
   2926.76   7.324     38
   2923.22   7.315     59
   2921.51   7.311    212
   2919.92   7.307    131
   2915.41   7.295     82
   2914.06   7.292    186
   2911.99   7.287     47
   2901.98   7.262     50
   2900.63   7.258     98
   2899.29   7.255     68
   2895.63   7.246     37
   2893.31   7.240    115
   2890.75   7.234     32
   2885.99   7.222     37
   2875.85   7.196    166
   2874.39   7.193    206
   2872.31   7.188     54
   2867.68   7.176    152
   2867.19   7.175    144
   1455.81   3.643    466
    926.64   2.319    296
    919.68   2.302    362
    863.28   2.161     42
    856.57   2.144     74
    849.85   2.127     84
    842.77   2.109     65
    836.18   2.093     37
    347.90   0.871   1000
    341.19   0.854    971

in CDCl3