BENZO-12-CROWN-4(14174-08-4) ¹³C NMR

Product NameBENZO-12-CROWN-4

CAS 14174-08-4

Molecular FormulaC12H16O4

Molecular Weight224.25

InChIInChI=1S/C12H16O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1-4H,5-10H2

InChIKey OAJNZFCPJVBYHB-UHFFFAOYSA-N

SmilesO1C2=CC=CC=C2OCCOCCOCC1

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Mass

MS-NW-8204          
benzo-12-crown-4
C12H16O4            (Mass of molecular ion:    224)

   Source Temperature: 130 °C
   Sample Temperature:  90 °C
   Direct, 75 eV

      15.0       1.6
      26.0       1.3
      27.0       5.9
      28.0       6.4
      29.0       4.6
      31.0       2.9
      39.0       2.9
      41.0       5.3
      42.0       1.4
      43.0      21.1
      44.0       2.4
      45.0      33.0
      50.0       2.3
      51.0       4.3
      52.0      15.2
      53.0       3.1
      55.0       1.1
      59.0       1.0
      63.0       5.0
      64.0       5.9
      65.0       7.0
      66.0       1.3
      71.0       5.7
      73.0       5.5
      76.0       1.0
      77.0       5.4
      78.0       1.3
      79.0       2.8
      80.0      48.1
      81.0       8.0
      82.0       2.3
      89.0       2.1
      91.0       2.8
      92.0       2.6
      93.0       2.1
      94.0       1.0
      95.0       1.1
     107.0       2.5
     108.0      20.0
     109.0       6.0
     110.0      14.6
     111.0       1.0
     115.0       1.2
     121.0      62.1
     122.0       5.7
     135.0       3.8
     136.0     100.0
     137.0      10.5
     138.0       1.1
     154.0       1.3
     180.0       1.5
     224.0      69.9
     225.0       9.9
     226.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₂ H₁₆ O₄	0.033 g : 0.5 ml CDCl₃
benzo-12-crown-4

    Assign.     Shift(ppm)

      A             6.98
      B             6.96
      C             4.177
      D             3.857
      E             3.798

     Hz     ppm     Int.

   2796.39   6.998     46
   2793.09   6.989     39
   2791.75   6.986     87
   2789.18   6.980     94
   2786.38   6.973    260
   2783.20   6.965    278
   2780.40   6.958     99
   2777.83   6.951     95
   2776.37   6.948     42
   2773.44   6.940     51
   1673.71   4.188    259
   1672.36   4.185     93
   1671.02   4.182    138
   1669.68   4.178    242
   1667.85   4.174    141
   1666.50   4.170    108
   1665.41   4.168    296
   1545.53   3.868    291
   1544.31   3.865    103
   1542.97   3.861    137
   1541.38   3.857    239
   1539.92   3.854    137
   1538.57   3.850     96
   1537.23   3.847    259
   1518.07   3.799   1000

in CDCl3