3734-33-6

Denatonium Benzoate(3734-33-6) IR1

Molecular FormulaC28H34N2O3

Molecular Weight446.58

InChIInChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)

InChIKey VWTINHYPRWEBQY-UHFFFAOYSA-N

Smiles[N+](CC)(CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1.C1(C([O-])=O)C=CC=CC=1

Request For Quotation

Denatonium Benzoate(3734-33-6) IR1
Mass

MS-IW-3622          
benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate
C28H34N2O3          (Mass of molecular ion:    446)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      27.0       1.0
      28.0       4.4
      29.0       2.4
      30.0       1.4
      39.0       1.2
      42.0       1.3
      50.0       2.0
      51.0       4.0
      56.0       4.5
      57.0       1.4
      58.0       1.8
      65.0       1.4
      72.0       2.6
      77.0      11.2
      78.0       1.5
      79.0       1.2
      84.0       1.5
      86.0       8.3
      91.0       5.8
     103.0       2.2
     104.0       1.1
     105.0      18.0
     106.0       1.9
     112.0       1.9
     119.0       1.5
     120.0       2.7
     121.0       1.5
     122.0      11.1
     132.0       1.8
     147.0       1.2
     148.0       5.6
     176.0     100.0
     177.0      13.5
     231.0       7.4
     232.0       1.3
     233.0       8.9
     234.0       1.7

400 MHz in CDCl3

Denatonium Benzoate(3734-33-6) IR1

¹H NMR	399.65 MHz
C₂₈ H₃₄ N₂ O₃	0.046 g : 0.5 ml CDCl₃
benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate

    Assign.     Shift(ppm)

      A             8.011
      B             7.485
      C             7.419
      D          7.29 to 7.27
      E             7.06
      F             5.0
      G             4.80
      J     *1      3.708
      K     *1      3.322
      L             2.297
      M             1.494

     Hz     ppm     Int.

   3206.30   8.023    110
   3204.71   8.019    129
   3203.37   8.016     53
   3202.51   8.014     45
   3200.68   8.009     39
   3198.61   8.004     98
   3196.66   7.999    125
   2998.66   7.504     97
   2996.95   7.499     54
   2992.31   7.488    121
   2990.60   7.484    194
   2984.86   7.469     53
   2983.52   7.466     49
   2971.44   7.436    100
   2969.73   7.431     39
   2966.19   7.422     45
   2964.72   7.419     96
   2962.89   7.414     57
   2957.03   7.400     36
   2920.90   7.309     40
   2919.92   7.307     52
   2917.11   7.300     36
   2916.02   7.297     75
   2914.06   7.292    218
   2912.96   7.289     93
   2911.99   7.287    116
   2908.69   7.279    930
   2906.37   7.273    126
   2900.63   7.258     42
   2897.83   7.251     32
   2825.93   7.072     54
   2822.51   7.063    269
   2821.41   7.060    285
   2818.48   7.053     46
   2817.63   7.051     48
   2816.89   7.049     38
   1998.05   5.000     75
   1919.31   4.803    140
   1494.63   3.740     30
   1487.43   3.722     39
   1480.96   3.706     43
   1473.75   3.688     36
   1338.01   3.348     44
   1330.81   3.330     55
   1324.34   3.314     49
   1317.14   3.296     40
    918.21   2.298   1000
    604.61   1.513    162
    597.29   1.495    342
    589.97   1.477    161

in CDCl3