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Back ChemicalBook Home>CAS DataBase List>93-60-7More Spectrum> Methyl nicotinate(93-60-7) ESR

Methyl nicotinate(93-60-7) ESR

Product NameMethyl nicotinate

CAS93-60-7

Molecular FormulaC7H7NO2

Molecular Weight137.14

InChIInChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

InChIKey YNBADRVTZLEFNH-UHFFFAOYSA-N

SmilesC1=NC=CC=C1C(OC)=O


  • Mass

    MS-NW-4926          
    methyl nicotinate
    C7H7NO2             (Mass of molecular ion:    137)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          15.0      10.4
          26.0       2.2
          27.0       3.1
          28.0       4.2
          29.0       2.1
          37.0       1.1
          38.0       1.9
          39.0       3.9
          49.0       2.0
          50.0      13.7
          51.0      38.4
          52.0       5.9
          53.0       2.8
          59.0       2.2
          66.0       1.2
          76.0       1.8
          77.0       5.6
          78.0      76.6
          79.0       5.9
          93.0       2.5
         105.0       7.0
         106.0     100.0
         107.0       7.2
         109.0       3.7
         136.0      13.7
         137.0      46.2
         138.0       4.1
    

parameter in DMSO-d6

90 MHz in CDCl3


  • 1H NMR 300 MHz
    C7 H7 N O2 30 % in DMSO
    methyl nicotinate
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 9.21 D(B) 8.35 D(C) 7.61 D(D) 8.93 J(A,B) 1.5 J(A,C) 0.3 J(A,D) 0.0 J(B,C) 7.6 J(B,D) 1.5 J(C,D) 4.9 D(E) 3.97 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962)

         Hz     ppm     Int.
    

       2763.76   9.213    170
       2762.30   9.208    172
       2682.24   8.941     91
       2680.78   8.936     94
       2677.33   8.924     95
       2675.87   8.920     95
       2510.35   8.368     51
       2508.84   8.363     89
       2507.38   8.358     50
       2502.77   8.343     55
       2501.31   8.338     96
       2499.80   8.333     53
       2289.19   7.631     80
       2284.29   7.614     82
       2281.61   7.605     79
       2276.71   7.589     75
       1191.00   3.970   1000
    


  • 1H NMR 89.56 MHz
    C7 H7 N O2 0.044 g : 0.5 ml CDCl3
    methyl nicotinate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.959 B 7.392 C 8.293 D 8.775 E 9.227

         Hz     ppm     Int.
    

        827.75   9.243     54
        826.94   9.234     57
        825.63   9.219     63
        824.69   9.209     59
        789.31   8.814     45
        787.56   8.794     51
        784.50   8.760     48
        782.69   8.740     54
        748.94   8.363     37
        747.13   8.343     48
        746.75   8.338     41
        744.94   8.318     34
        740.94   8.274     45
        739.19   8.254     56
        738.81   8.250     51
        737.00   8.230     40
        668.69   7.467     46
        667.75   7.456     46
        663.81   7.412     43
        662.94   7.403     42
        660.69   7.378     39
        659.81   7.368     38
        655.88   7.324     37
        655.06   7.315     46
        354.56   3.959   1000
    

in CDCl3



CCl4 solution



KBr disc



nujol mull





UV IRRAD. IN SOLUTION



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