BENZO-12-CROWN-4(14174-08-4) 13C NMR
Product NameBENZO-12-CROWN-4
CAS14174-08-4
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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MassMS-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
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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
KBr disc
nujol mull
