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Back ChemicalBook Home>CAS DataBase List>2270-20-4More Spectrum> 5-Phenylvaleric acid(2270-20-4) 13C NMR

5-Phenylvaleric acid(2270-20-4) 13C NMR

Molecular FormulaC11H14O2

Molecular Weight178.23

InChIInChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)

InChIKey BYHDDXPKOZIZRV-UHFFFAOYSA-N

SmilesC1(CCCCC(O)=O)=CC=CC=C1


  • Mass

    MS-IW-9259          
    5-phenylvaleric acid
    C11H14O2            (Mass of molecular ion:    178)
    

       Source Temperature: 210 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          27.0       2.4
          28.0       1.9
          39.0       4.3
          41.0       3.4
          43.0       3.6
          45.0       3.0
          50.0       1.0
          51.0       3.7
          52.0       1.0
          55.0       1.3
          60.0       3.7
          63.0       1.8
          65.0       9.6
          73.0       2.7
          74.0       1.0
          77.0       4.7
          78.0       6.4
          79.0       2.8
          87.0       5.3
          89.0       1.7
          91.0     100.0
          92.0      21.1
          93.0       1.4
         103.0       2.3
         104.0      20.5
         105.0      10.0
         106.0       1.2
         115.0       2.0
         116.0       1.0
         117.0       7.9
         118.0       8.4
         119.0       3.8
         129.0       1.9
         131.0       1.2
         132.0       8.6
         133.0       1.4
         142.0       2.3
         160.0      17.2
         161.0       2.5
         178.0      18.4
         179.0       2.2
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C11 H14 O2 0.038 g : 0.5 ml CDCl3
    5-phenylvaleric acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.05 B 7.28 to 7.11 C 2.62 D 2.35 E 1.75 F 1.59

         Hz     ppm     Int.
    

        658.73   7.356     61
        655.82   7.323     76
        653.43   7.297     79
        651.04   7.270    250
        650.18   7.260    141
        648.99   7.247    122
        646.25   7.216   1000
        644.20   7.193    908
        641.04   7.158    199
        638.90   7.134    131
        638.13   7.126    118
        637.45   7.118     96
        636.51   7.108    106
        241.91   2.702     80
        240.71   2.688     77
        240.20   2.683     79
        239.69   2.677     79
        238.06   2.659    105
        237.46   2.652    107
        235.24   2.627    241
        233.11   2.603    151
        231.05   2.580     99
        230.20   2.571     91
        228.41   2.551    125
        228.06   2.547    126
        224.99   2.513     44
        219.78   2.454     62
        218.58   2.441     88
        217.64   2.431     85
        216.44   2.417     82
        214.39   2.394    106
        211.91   2.367    282
        209.86   2.344    163
        207.56   2.318    107
        206.10   2.302    116
        205.25   2.292    136
        201.83   2.254     44
        159.45   1.781     59
        156.63   1.749    248
        152.95   1.708    277
        152.27   1.701    262
        149.45   1.669    634
        146.12   1.632    263
        145.35   1.623    269
        143.55   1.603    122
        142.19   1.588    177
        139.37   1.557     43
    

in CDCl3



KBr disc



nujol mull





5-Phenylvaleric acid(2270-20-4) 13C NMR Atlas of Related Products

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