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Back ChemicalBook Home>CAS DataBase List>1218-89-9More Spectrum> 4,4'-DIMETHYLBENZOIN(1218-89-9) MS

4,4'-DIMETHYLBENZOIN(1218-89-9) MS

Molecular FormulaC16H16O2

Molecular Weight240.3

InChIInChI=1S/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3

InChIKey NBYSFWKNMLCZLO-UHFFFAOYSA-N

SmilesC(=O)(C1=CC=C(C)C=C1)C(O)C1=CC=C(C)C=C1


  • Mass

    MS-NW-9352          
    4,4'-dimethylbenzoin
    C16H16O2            (Mass of molecular ion:    240)
    

       Source Temperature: 180 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          18.0       2.0
          39.0       2.1
          41.0       1.0
          51.0       1.4
          63.0       1.1
          65.0       7.9
          77.0       7.3
          78.0       1.2
          89.0       1.3
          91.0      29.4
          92.0       3.0
          93.0      15.8
          94.0       1.2
         119.0     100.0
         120.0      10.5
         121.0      87.0
         122.0       7.6
         223.0       1.0
         240.0       4.0
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C16 H16 O2 0.094 g : 0.5 ml CDCl3
    4,4'-dimethylbenzoin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.805 B 7.208 C 7.141 D 7.087 E 5.891 F 4.61 G 2.298 J 2.240

         Hz     ppm     Int.
    

       3124.15   7.818    337
       3122.44   7.813    119
       3117.55   7.801    130
       3115.84   7.797    366
       3114.14   7.793     66
       2885.38   7.220    280
       2883.67   7.216    110
       2879.15   7.205    131
       2877.32   7.200    398
       2858.64   7.153    251
       2858.03   7.152    291
       2850.10   7.132    281
       2849.37   7.130    244
       2835.69   7.096    312
       2827.88   7.076    239
       2354.49   5.892    113
       1844.12   4.615     47
        918.46   2.299    972
        895.39   2.241   1000
    

in CDCl3



KBr disc



nujol mull



4880 A,200 M,powder



4,4'-DIMETHYLBENZOIN(1218-89-9) MS Atlas of Related Products

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