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Back ChemicalBook Home>CAS DataBase List>79404-93-6More Spectrum> 4'-N-OCTYLOXYBENZOIC ACID 2,4,5-TRICHLOROPHENYL ESTER(79404-93-6) 13C NMR

4'-N-OCTYLOXYBENZOIC ACID 2,4,5-TRICHLOROPHENYL ESTER(79404-93-6) 13C NMR

Molecular FormulaC21H23Cl3O3

Molecular Weight429.76

InChIInChI=1S/C21H23Cl3O3/c1-2-3-4-5-6-7-12-26-16-10-8-15(9-11-16)21(25)27-20-14-18(23)17(22)13-19(20)24/h8-11,13-14H,2-7,12H2,1H3

InChIKey ILQVFGUXJOSAJH-UHFFFAOYSA-N

SmilesC(OC1=CC(Cl)=C(Cl)C=C1Cl)(=O)C1=CC=C(OCCCCCCCC)C=C1


  • Mass

    MS-IW-4915          
    2,4,5-trichlorophenyl p-(octyloxy)benzoate
    C21H23Cl3O3         (Mass of molecular ion:    428)
    

       Source Temperature: 160 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          29.0       2.0
          41.0       3.7
          43.0       3.7
          55.0       2.2
          57.0       1.8
          65.0       2.6
          69.0       1.6
          76.0       1.1
          92.0       2.0
          93.0       4.2
         104.0       1.8
         120.0       4.5
         121.0      47.6
         122.0       3.7
         233.0     100.0
         234.0      16.5
         235.0       1.7
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C21 H23 Cl3 O3 0.039 g : 0.5 ml CDCl3
    2,4,5-trichlorophenyl p-(octyloxy)benzoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.137 B 7.578 C 7.430 D 6.978 E 4.042 F 1.819 G 1.470 J 1.35 K 1.30 L 0.893

         Hz     ppm     Int.
    

       3259.28   8.156     68
       3256.38   8.149    549
       3254.39   8.144    158
       3249.51   8.131    173
       3247.53   8.126    551
       3244.78   8.120     64
       3028.56   7.579    958
       2969.36   7.430   1000
       2795.87   6.996     68
       2793.12   6.989    540
       2791.14   6.984    157
       2786.25   6.972    159
       2784.27   6.967    503
       2781.37   6.960     61
       1622.31   4.060    254
       1615.75   4.043    544
       1609.19   4.027    266
        741.58   1.856     51
        735.02   1.840    154
        728.00   1.822    183
        720.06   1.802    172
        713.50   1.786     69
        596.31   1.493     83
        594.64   1.488     76
        589.14   1.475    132
        581.05   1.454    109
        574.04   1.437     54
        552.52   1.383     70
        550.54   1.378     76
        546.72   1.368    104
        541.23   1.355    172
        536.04   1.342    207
        533.75   1.336    224
        532.07   1.332    203
        528.11   1.322    239
        522.16   1.307    274
        518.34   1.297    377
        517.12   1.294    363
        506.13   1.267     61
        501.56   1.255     33
        501.25   1.255     33
        364.07   0.911    215
        361.94   0.906    150
        360.87   0.903    151
        357.21   0.894    703
        350.34   0.877    258
    

in CDCl3



KBr disc



nujol mull



4'-N-OCTYLOXYBENZOIC ACID 2,4,5-TRICHLOROPHENYL ESTER(79404-93-6) 13C NMR Atlas of Related Products

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