4-BENZOYLBUTYRIC ACID(1501-05-9) ¹H NMR

Product Name4-BENZOYLBUTYRIC ACID

CAS 1501-05-9

Molecular FormulaC11H12O3

Molecular Weight192.21

InChIInChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

InChIKey SHKWSBAVRQZYLE-UHFFFAOYSA-N

SmilesC1(=CC=CC=C1)C(=O)CCCC(=O)O

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Mass

MS-NW-6325          
4-benzoylbutyric acid
C11H12O3            (Mass of molecular ion:    192)

   Source Temperature: 190 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      27.0       4.6
      39.0       4.0
      41.0       3.0
      42.0       2.0
      43.0       1.6
      45.0       2.9
      50.0       4.9
      51.0      15.7
      52.0       1.3
      55.0       3.7
      63.0       1.0
      65.0       1.0
      74.0       1.5
      75.0       1.2
      76.0       2.3
      77.0      45.2
      78.0       4.7
      91.0       1.4
     104.0       1.1
     105.0     100.0
     106.0       7.9
     120.0      10.0
     121.0       1.1
     131.0       1.1
     132.0       2.4
     133.0       1.6
     146.0       3.0
     174.0       3.7
     192.0      10.6
     193.0       1.4

90 MHz in CDCl3

in DMSO-d6

¹H NMR	89.56 MHz
C₁₁ H₁₂ O₃	0.048 g : 0.5 ml CDCl₃
4-benzoylbutyric acid

    Assign.     Shift(ppm)

      A            11.0
      B             7.96
      C          7.65 to 7.30
      D             3.073
      E             2.50
      F             2.098

     Hz     ppm     Int.

    979.68  10.939     68
    720.76   8.048     72
    720.34   8.044     73
    717.77   8.015    349
    716.24   7.998    447
    714.70   7.981    297
    710.51   7.934    477
    708.29   7.909    563
    685.82   7.658     52
    684.36   7.642     62
    678.13   7.572    214
    673.08   7.516   1000
    665.91   7.436    468
    663.00   7.403    132
    662.32   7.396    121
    660.52   7.376    131
    657.28   7.339     80
    282.92   3.160    349
    280.02   3.127    100
    279.59   3.122    104
    275.83   3.080    793
    271.56   3.033    118
    268.99   3.004    489
    232.42   2.596    191
    231.40   2.584    213
    229.09   2.558     93
    224.48   2.507    650
    221.31   2.472    137
    218.15   2.436    500
    217.98   2.434    500
    213.88   2.389     66
    210.46   2.350     51
    200.29   2.237    129
    199.27   2.225    136
    196.96   2.200     73
    193.12   2.157    370
    189.70   2.119    120
    186.45   2.082    441
    182.09   2.034     99
    179.44   2.004    240
    173.12   1.934     56