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Cetylpyridinium chloride monohydrate

Product Name Cetylpyridinium chloride monohydrate

CAS6004-24-6

MFC21H40ClNO

MW358

¹³CNMR

Mass

MS-NW-8281          
1-hexadecylpyridinium chloride
C21H38ClN H2O       (Mass of molecular ion:    339)

   Source Temperature: 190 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      17.0       1.0
      18.0       4.4
      26.0       3.2
      27.0       6.9
      28.0       3.6
      29.0      17.4
      36.0       3.9
      38.0       1.9
      39.0       6.9
      40.0       1.2
      41.0      38.8
      42.0      10.4
      43.0      79.6
      44.0       2.6
      49.0       1.5
      50.0       6.6
      51.0      10.6
      52.0      26.0
      53.0       4.9
      54.0       3.3
      55.0      41.3
      56.0      16.1
      57.0     100.0
      58.0       4.5
      63.0       1.1
      67.0       4.1
      68.0       3.4
      69.0      33.5
      70.0      13.6
      71.0      58.6
      72.0       3.2
      77.0       1.3
      78.0       4.5
      79.0      38.8
      80.0       7.1
      81.0       2.4
      82.0       4.3
      83.0      21.3
      84.0       8.7
      85.0      34.5
      86.0       2.3
      91.0      45.3
      92.0       2.3
      93.0      15.4
      94.0       1.8
      95.0       1.5
      96.0       2.4
      97.0      15.8
      98.0       6.4
      99.0       8.4
     104.0       2.1
     105.0      15.0
     106.0       2.6
     107.0       5.2
     111.0       6.9
     112.0       4.3
     113.0       4.5
     119.0       6.1
     120.0       1.0
     121.0       2.0
     125.0       2.3
     126.0       2.6
     127.0       2.6
     133.0       4.6
     135.0       1.5
     140.0       1.7
     141.0       1.7
     147.0       3.6
     149.0       1.2
     155.0       1.2
     161.0       2.4
     175.0       1.8
     189.0       1.4
     203.0       1.2
     260.0       2.0
     304.0      11.5
     305.0       4.2

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₂₁ H₃₈ Cl N	0.045 g : 0.5 ml CDCl₃
1-hexadecylpyridinium chloride

    Assign.     Shift(ppm)

      A             9.55
      B             8.54
      C             8.21
      D             4.98
      E             2.04
      F          1.42 to 1.30
      G             1.25
      J             0.88
     
     H2O INCLUDED

     Hz     ppm     Int.

    858.44   9.586     57
    853.06   9.526     58
    851.81   9.512     49
    766.56   8.560     34
    740.88   8.273     42
    734.50   8.202     49
    733.31   8.188     31
    733.00   8.185     31
    453.56   5.065     30
    446.13   4.982     53
    439.00   4.902     32
    282.94   3.160    309
    125.06   1.397     35
    124.50   1.391     37
    122.31   1.366     45
    112.13   1.253   1000
     83.44   0.932     37
     82.13   0.918     32
     81.69   0.913     30
     78.44   0.876    113

¹H NMR	399.65 MHz
C₂₁ H₃₈ Cl N	0.038 g : 0.5 ml CDCl₃
1-hexadecylpyridinium chloride

    Assign.     Shift(ppm)

      A             9.546
      B             8.546
      C             8.202
      D             4.981
      E             3.2
      F             2.038
      G             1.33
      J             1.25
      K             1.22
      L             0.875

     Hz     ppm     Int.

   3819.12   9.557    159
   3817.90   9.554    192
   3812.41   9.540    194
   3811.34   9.537    164
   3425.29   8.571     32
   3424.07   8.568     55
   3422.70   8.565     34
   3416.29   8.549    122
   3409.73   8.532     43
   3408.51   8.529     70
   3407.14   8.526     41
   3285.06   8.220    130
   3278.35   8.204    167
   3277.44   8.201    158
   3270.72   8.184    114
   1998.14   5.000    112
   1990.81   4.982    193
   1983.34   4.963    115
   1290.89   3.231    585
    821.69   2.057     60
    814.36   2.038     89
    807.19   2.020     68
    549.93   1.377     43
    541.99   1.357     73
    537.57   1.346     94
    529.63   1.326    139
    525.67   1.316    115
    522.16   1.307    103
    518.19   1.297    127
    510.71   1.278    144
    500.49   1.253   1000
    488.89   1.224    831
    356.75   0.893    170
    350.04   0.876    526
    343.02   0.859    201

in CDCl3

KBr disc

nujol mull

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