7500-53-0

1,2-Phenylenediacetic acid(7500-53-0) ¹³C NMR

Product Name1,2-Phenylenediacetic acid

CAS 7500-53-0

Molecular FormulaC10H10O4

Molecular Weight194.18

InChIInChI=1S/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)

InChIKey MMEDJBFVJUFIDD-UHFFFAOYSA-N

SmilesC1(CC(O)=O)=CC=CC=C1CC(O)=O

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1,2-Phenylenediacetic acid(7500-53-0) <sup>13</sup>C NMR
Mass

MS-NW-7354          
o-phenylenediacetic acid
C10H10O4            (Mass of molecular ion:    194)

   Source Temperature: 160 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      27.0       4.2
      28.0       1.0
      29.0       1.1
      38.0       2.3
      39.0      11.5
      40.0       1.1
      41.0       2.2
      44.0       1.1
      45.0       7.8
      50.0       7.2
      51.0      20.0
      51.5       1.1
      52.0       7.3
      53.0       4.6
      61.0       1.2
      62.0       4.1
      63.0      10.0
      64.0       2.1
      65.0       9.5
      66.0       1.3
      74.0       3.3
      75.0       3.6
      76.0       4.0
      77.0      56.1
      78.0      22.6
      79.0       8.1
      89.0       3.9
      90.0       1.5
      91.0      49.4
      92.0       5.5
      93.0      35.4
      94.0       3.0
     101.0       1.2
     102.0      11.7
     103.0      37.9
     104.0      61.0
     105.0     100.0
     106.0      11.3
     107.0       2.0
     119.0      14.0
     120.0       8.3
     121.0      17.2
     122.0       1.6
     130.0      71.7
     131.0      13.0
     132.0       8.7
     133.0       1.0
     147.0       9.4
     148.0      12.2
     149.0       6.3
     150.0      18.4
     151.0       2.0
     158.0      29.0
     159.0       3.5
     176.0      40.2
     177.0       5.0
     194.0      14.3
     195.0       1.7

400 MHz in D2O

1,2-Phenylenediacetic acid(7500-53-0) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₁₀ H₁₀ O₄	saturated in D₂O
o-phenylenediacetic acid

    Assign.     Shift(ppm)

      A     *1      7.35
      B     *1      7.32
      C             3.758

     Hz     ppm     Int.

   2942.99   7.364     76
   2939.33   7.355     89
   2938.35   7.353     78
   2936.65   7.349     93
   2934.20   7.342    204
   2933.72   7.341    233
   2930.54   7.333    133
   2927.49   7.326    193
   2926.88   7.324    193
   2924.56   7.318     79
   2922.85   7.314     85
   2921.88   7.312     92
   2917.97   7.302     71
   1502.20   3.759   1000

in D2O