4-(3-BUTENYLOXY)BENZOIC ACID 4'-CYANOPHENYL ESTER(114482-57-4) ¹H NMR

Product Name4-(3-BUTENYLOXY)BENZOIC ACID 4'-CYANOPHENYL ESTER

CAS 114482-57-4

Molecular FormulaC18H15NO3

Molecular Weight293.32

InChIInChI=1S/C18H15NO3/c1-2-3-12-21-16-10-6-15(7-11-16)18(20)22-17-8-4-14(13-19)5-9-17/h2,4-11H,1,3,12H2

InChIKey XGRKLNHEYFRXFW-UHFFFAOYSA-N

SmilesC(OC1=CC=C(C#N)C=C1)(=O)C1=CC=C(OCCC=C)C=C1

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Mass

MS-IW-4874          
p-cyanophenyl p-(3-butenyloxy)benzoate
C18H15NO3           (Mass of molecular ion:    293)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      27.0       1.4
      29.0       3.3
      39.0       2.9
      50.0       1.0
      53.0       1.2
      55.0      10.6
      63.0       1.6
      64.0       2.1
      65.0       5.0
      76.0       2.5
      92.0       2.5
      93.0       7.6
     104.0       1.8
     120.0       2.7
     121.0      58.9
     122.0       4.5
     175.0     100.0
     176.0      12.0
     177.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₁₅ N O₃	0.039 g : 0.5 ml DMSO-d₆
p-cyanophenyl p-(3-butenyloxy)benzoate

    Assign.     Shift(ppm)

      A             8.088
      B             7.969
      C             7.533
      D             7.134
      E             5.909
      F             5.198
      G             5.116
      J             4.160
      K             2.53

     Hz     ppm     Int.

   3239.90   8.107    108
   3237.15   8.100    864
   3235.17   8.096    274
   3230.13   8.083    290
   3228.15   8.078    899
   3225.40   8.071    107
   3191.99   7.987    127
   3189.39   7.981    906
   3187.41   7.976    292
   3182.68   7.964    328
   3180.85   7.960    939
   3178.10   7.953    134
   3017.12   7.550    149
   3014.68   7.544   1000
   3012.54   7.538    301
   3007.81   7.527    313
   3005.98   7.522    860
   3003.39   7.516    116
   2858.58   7.153    118
   2855.68   7.146    852
   2853.85   7.141    268
   2848.82   7.129    271
   2846.83   7.124    811
   2843.93   7.117     99
   2382.81   5.963     67
   2376.10   5.946    147
   2372.59   5.937     78
   2369.54   5.930     77
   2365.88   5.920    222
   2359.01   5.903    225
   2355.35   5.894     88
   2352.29   5.886     88
   2348.63   5.877    177
   2342.07   5.861     83
   2088.47   5.226    113
   2086.94   5.222    276
   2085.27   5.218    264
   2083.59   5.214    116
   2071.23   5.183    102
   2069.70   5.179    247
   2068.02   5.175    235
   2066.35   5.171    103
   2052.00   5.135    134
   2050.78   5.132    260
   2049.87   5.130    221
   2048.80   5.127    225
   2047.73   5.124    114
   2041.63   5.109    128
   2040.41   5.106    246
   2039.64   5.104    209
   2038.42   5.101    215
   2037.51   5.099    109
   1669.16   4.177    427
   1662.60   4.161    895
   1655.88   4.144    441
   1022.03   2.558    150
   1020.81   2.555    111
   1016.69   2.544    285
   1015.47   2.541    429
   1014.25   2.538    288
   1008.91   2.525    511
   1002.20   2.508    238

in DMSO-d6