2270-20-4

5-苯基戊酸(2270-20-4)質譜(MS)

產品名稱:5-苯基戊酸

CAS:2270-20-4

分子式:C11H14O2

分子量: 178.23

InChI:InChI=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

Smiles:C1(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

    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