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Back ChemicalBook Home>CAS DataBase List>110-78-1More Spectrum> Propyl isocyanate(110-78-1) 13C NMR

Propyl isocyanate(110-78-1) 13C NMR

Product NamePropyl isocyanate

CAS110-78-1

Molecular FormulaC4H7NO

Molecular Weight85.1

InChIInChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3

InChIKey OQURWGJAWSLGQG-UHFFFAOYSA-N

SmilesC(N=C=O)CC


  • Mass

    MS-NW-3094          
    propyl isocyanate
    C4H7NO              (Mass of molecular ion:     85)
    

       Source Temperature: 280 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0       3.8
          26.0       5.0
          27.0      21.7
          28.0      17.6
          29.0      33.1
          30.0      29.0
          38.0       1.4
          39.0       5.6
          40.0       3.2
          41.0      10.8
          42.0      28.5
          43.0       2.9
          54.0       1.3
          55.0       2.0
          56.0     100.0
          57.0      23.3
          58.0       1.8
          70.0       1.5
          84.0      26.1
          85.0       8.8
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C4 H7 N O 0.05 ml : 0.5 ml CDCl3
    propyl isocyanate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.258 B 1.63 C 0.991

         Hz     ppm     Int.
    

        298.75   3.336    391
        292.25   3.264    805
        285.56   3.189    482
        158.75   1.773     53
        157.38   1.758    129
        152.63   1.705     58
        151.06   1.687    204
        150.56   1.682    194
        144.56   1.615    153
        143.50   1.603    256
        138.81   1.550     39
        136.75   1.527    168
        130.56   1.458     42
        129.56   1.447     39
         95.75   1.070    299
         95.06   1.062    512
         94.38   1.054    317
         88.25   0.986   1000
         87.50   0.977    514
         81.38   0.909    178
         80.50   0.899    288
         79.44   0.888    162
    

in CDCl3



liquid film



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