4-N-HEXANOYLBIPHENYL(59662-26-9) MS

Product Name4-N-HEXANOYLBIPHENYL

CAS 59662-26-9

Molecular FormulaC18H20O

Molecular Weight252.35

InChIInChI=1S/C18H20O/c1-2-3-5-10-18(19)17-13-11-16(12-14-17)15-8-6-4-7-9-15/h4,6-9,11-14H,2-3,5,10H2,1H3

InChIKey HHVQDDCTUWJMFP-UHFFFAOYSA-N

SmilesC(C1=CC=C(C2=CC=CC=C2)C=C1)(=O)CCCCC

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Mass

MS-IW-1289          
4-hexanoylbiphenyl
C18H20O             (Mass of molecular ion:    252)

   Source Temperature: 170 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      27.0       3.5
      29.0       3.3
      39.0       2.2
      41.0       4.1
      43.0       3.1
      51.0       2.0
      55.0       2.8
      63.0       1.4
      75.0       1.5
      76.0       3.6
      77.0       2.8
     102.0       1.7
     115.0       1.1
     126.0       2.4
     127.0       4.0
     150.0       2.2
     151.0       9.6
     152.0      40.6
     153.0      27.1
     154.0       6.4
     165.0       2.1
     167.0       2.5
     178.0       1.1
     181.0     100.0
     182.0      14.4
     183.0       1.4
     196.0      95.2
     197.0      14.8
     198.0       1.3
     209.0       6.8
     210.0       1.3
     252.0      27.1
     253.0       5.7

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₈ H₂₀ O	0.030 g : 0.5 ml CDCl₃
4-hexanoylbiphenyl

    Assign.     Shift(ppm)

      A             8.029
      B             7.672
      C             7.618
      D             7.462
      E             7.395
      F             2.980
      G             1.764
      J             1.37
      K             0.922

     Hz     ppm     Int.

   3215.09   8.045    121
   3213.13   8.040    735
   3211.30   8.036    240
   3206.54   8.024    263
   3204.59   8.019    780
   3202.76   8.014    143
   3072.02   7.687    144
   3070.19   7.683    866
   3068.24   7.678    262
   3065.92   7.672     41
   3063.48   7.666    258
   3061.52   7.661    714
   3059.69   7.656    135
   3050.66   7.634    386
   3049.19   7.630    560
   3047.12   7.625    148
   3043.46   7.616    282
   3042.11   7.612    581
   3041.63   7.611    494
   3041.02   7.610    477
   3038.82   7.604     91
   2990.84   7.484    184
   2989.87   7.482    297
   2988.04   7.477    113
   2982.67   7.464    644
   2981.20   7.460    311
   2976.44   7.448    188
   2974.98   7.444    383
   2972.90   7.439     80
   2962.04   7.412    159
   2960.69   7.409    288
   2959.35   7.405    158
   2955.69   7.396    104
   2953.37   7.390    310
   2951.05   7.385     80
   2947.39   7.375     69
   2946.04   7.372    108
   2944.82   7.369     56
   1198.61   3.000    459
   1191.28   2.981    651
   1187.99   2.973     71
   1183.72   2.962    502
    719.60   1.801     52
    717.53   1.796     39
    714.23   1.788     67
    712.16   1.782    180
    708.37   1.773    119
    704.83   1.764    251
    702.64   1.759    139
    697.27   1.745    182
    695.07   1.740     83
    692.14   1.732     46
    689.94   1.727     66
    566.28   1.417     49
    561.28   1.405    114
    560.06   1.402    198
    557.98   1.397    199
    556.27   1.392    311
    552.86   1.384    644
    549.19   1.375    526
    545.53   1.366    417
    541.99   1.357    156
    539.18   1.350     89
    537.35   1.345     70
    532.23   1.332     42
    378.17   0.947     68
    375.37   0.940    353
    372.19   0.932    187
    370.00   0.926    283
    368.29   0.922   1000
    366.09   0.917    236
    363.16   0.909    188
    361.21   0.904    302
    359.62   0.900    104
    354.98   0.889     33

in CDCl3

KBr disc

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