3-Phenylglutaric acid(4165-96-2) MS

Product Name3-Phenylglutaric acid

CAS 4165-96-2

Molecular FormulaC11H12O4

Molecular Weight208.21

InChIInChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

InChIKey RZOKZOYSUCSPDF-UHFFFAOYSA-N

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

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Mass

MS-NW-6904          
3-phenylglutaric acid
C11H12O4            (Mass of molecular ion:    208)

   Source Temperature: 220 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       1.0
      27.0       5.0
      29.0       1.4
      31.0       1.1
      38.0       1.2
      39.0      11.5
      40.0       1.1
      41.0       4.7
      42.0       2.6
      43.0       6.0
      45.0       6.0
      50.0       5.6
      51.0      15.1
      52.0       3.8
      53.0       2.2
      54.0       1.1
      55.0       1.3
      56.0       1.1
      57.5       1.0
      58.0       1.3
      60.0       1.6
      62.0       1.5
      63.0       5.4
      64.0       1.2
      65.0       6.1
      74.0       2.3
      75.0       2.3
      76.0       2.8
      77.0      28.8
      78.0      23.5
      79.0      26.8
      80.0       2.0
      82.0      10.4
      89.0       2.8
      91.0      17.1
      92.0      25.3
      93.0       2.3
     102.0       4.6
     103.0      24.6
     104.0      49.6
     105.0      20.5
     106.0       2.9
     107.0      44.1
     108.0       3.7
     115.0      10.9
     116.0       4.3
     117.0      12.2
     118.0       4.1
     119.0       1.0
     120.0       1.2
     121.0       1.9
     131.0       7.9
     132.0       1.1
     133.0       7.4
     134.0      54.2
     135.0       6.0
     144.0       1.1
     145.0       1.2
     147.0       3.2
     148.0       1.9
     149.0       2.4
     161.0       1.2
     162.0     100.0
     163.0      11.4
     164.0       1.6
     185.0       1.4
     186.0       4.3
     190.0      27.1
     191.0       5.2
     208.0      12.1
     209.0       1.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁ H₁₂ O₄	0.040 g : 0.5 ml DMSO-d₆
3-phenylglutaric acid

    Assign.     Shift(ppm)

      A            12.
      B             7.27
      C             7.19
      D             3.429
      E     *1      2.642
      F     *1      2.525

     Hz     ppm     Int.

   2908.13   7.277    432
   2907.22   7.275    415
   2903.37   7.265   1000
   2898.61   7.253     61
   2877.91   7.202     58
   2873.52   7.191     75
   2869.30   7.180     86
   2866.56   7.173     39
   2864.17   7.167     54
   1069.33   2.676    126
   1062.92   2.660    127
   1053.39   2.636    223
   1046.98   2.620    206
   1020.42   2.554    221
   1011.81   2.532    212
   1004.67   2.514    134
   1002.84   2.510     38
    996.06   2.493    170

KBr disc