1-Benzosuberone(826-73-3) Raman

Product Name1-Benzosuberone

CAS 826-73-3

Molecular FormulaC11H12O

Molecular Weight160.21

InChIInChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2

InChIKey KWHUHTFXMNQHAA-UHFFFAOYSA-N

SmilesC12=CC=CC=C1CCCCC2=O

Request For Quotation

Mass

MS-NW-6681          
6,7,8,9-tetrahydrobenzocyclohepten-5-one
C11H12O             (Mass of molecular ion:    160)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       5.8
      38.0       1.9
      39.0      10.7
      40.0       1.3
      41.0       2.9
      50.0       5.9
      51.0      12.1
      52.0       2.8
      53.0       2.6
      55.0       2.4
      57.5       1.9
      58.0       1.0
      62.0       3.3
      63.0      10.1
      64.0       4.8
      65.0       7.2
      66.0       1.1
      74.0       3.1
      75.0       3.1
      76.0       6.1
      77.0      17.6
      78.0      11.7
      79.0       1.8
      87.0       1.0
      89.0      12.1
      90.0      17.4
      91.0      41.1
      92.0       3.8
     101.0       1.0
     102.0       4.6
     103.0      23.1
     104.0      70.2
     105.0      10.4
     115.0       9.2
     116.0       5.2
     117.0      12.0
     118.0      22.5
     119.0       8.9
     127.0       2.7
     128.0       4.6
     129.0       6.8
     130.0       2.1
     131.0      65.4
     132.0      27.9
     133.0       3.0
     141.0       2.8
     142.0      10.1
     143.0       2.2
     145.0      11.4
     146.0       1.8
     159.0      17.0
     160.0     100.0
     161.0      12.4
     162.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₂ O	0.05 ml : 0.5 ml CDCl₃
6,7,8,9-tetrahydrobenzocyclohepten-5-one

    Assign.     Shift(ppm)

      A             7.706
      B             7.385
      C             7.269
      D             7.172
      E             2.893
      F             2.701
      G     *1      1.843
      J     *1      1.774
     
     ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

   3084.47   7.718    432
   3083.01   7.715    416
   3076.78   7.699    472
   3075.32   7.696    456
   2960.57   7.408    259
   2958.98   7.404    258
   2956.79   7.399     33
   2953.13   7.390    602
   2951.54   7.386    578
   2948.97   7.379     48
   2947.75   7.376     48
   2945.68   7.371    418
   2944.09   7.367    392
   2912.60   7.288    326
   2911.25   7.285    344
   2908.57   7.278     34
   2904.91   7.269    474
   2903.69   7.266    489
   2899.90   7.257     33
   2897.46   7.250    240
   2896.24   7.247    245
   2870.73   7.184    420
   2870.12   7.182    503
   2869.51   7.181    488
   2868.90   7.179    393
   2866.46   7.173     48
   2865.11   7.170     51
   2863.28   7.165    346
   2862.67   7.163    430
   2861.94   7.162    421
   2861.33   7.160    336
   1162.60   2.910    559
   1156.74   2.895    665
   1150.02   2.878    612
   1085.45   2.717   1000
   1083.62   2.712    154
   1081.54   2.707    323
   1081.05   2.705    321
   1079.35   2.701    717
   1077.39   2.696    318
   1073.36   2.686    866
   1070.19   2.678     50
    751.59   1.881    107
    750.24   1.878    124
    746.95   1.870    103
    745.61   1.866    204
    743.65   1.861    374
    742.31   1.858    152
    739.38   1.851    304
    737.67   1.846    474
    736.94   1.844    535
    735.72   1.841    262
    734.74   1.839    163
    732.54   1.833    255
    730.59   1.829    523
    728.27   1.823    121
    725.22   1.815    247
    724.49   1.813    229
    720.95   1.804    233
    719.73   1.801    252
    716.67   1.794    234
    714.72   1.789    501
    712.40   1.783    313
    710.69   1.779    218
    708.13   1.772    544
    706.18   1.767    271
    704.47   1.763    150
    702.15   1.757    387
    699.83   1.752    153
    699.34   1.750    156
    696.78   1.744     82
    695.68   1.741    127
    694.09   1.737    106

in CDCl3