4-Formylphenoxyacetic acid(22042-71-3) ¹³C NMR

Product Name4-Formylphenoxyacetic acid

CAS 22042-71-3

Molecular FormulaC9H8O4

Molecular Weight180.16

InChIInChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)

InChIKey OYNIIKHNXNPSAG-UHFFFAOYSA-N

SmilesC(O)(=O)COC1=CC=C(C=O)C=C1

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Mass

MS-IW-4924          
(p-formylphenoxy)acetic acid
C9H8O4              (Mass of molecular ion:    180)

   Source Temperature: 160 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      27.0       1.0
      28.0       1.4
      29.0       2.4
      31.0       1.9
      38.0       2.8
      39.0       7.7
      42.0       1.1
      45.0       1.4
      50.0       7.1
      51.0      13.0
      52.0       1.1
      53.0       1.2
      62.0       2.0
      63.0       5.4
      64.0       4.4
      65.0      10.6
      66.0       1.2
      67.0       1.3
      74.0       3.0
      75.0       3.1
      76.0       6.0
      77.0      26.3
      78.0       2.7
      79.0      10.0
      92.0       6.0
      93.0       6.3
      94.0       1.2
     104.0       2.1
     105.0      30.5
     106.0       2.9
     107.0       3.7
     109.0       1.6
     121.0      37.9
     122.0       9.0
     135.0      32.1
     136.0       2.9
     151.0       1.1
     179.0      87.5
     180.0     100.0
     181.0      10.2
     182.0       1.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₈ O₄	0.041 g : 0.5 ml DMSO-d₆
(p-formylphenoxy)acetic acid

    Assign.     Shift(ppm)

      A            13.2
      B             9.886
      C             7.877
      D             7.124
      E             4.848

     Hz     ppm     Int.

   3951.02   9.887    582
   3155.26   7.896     65
   3152.48   7.889    459
   3150.56   7.884    147
   3145.86   7.872    158
   3143.72   7.867    473
   3141.16   7.860     62
   2854.39   7.143     61
   2851.61   7.136    429
   2849.69   7.131    143
   2844.78   7.119    142
   2842.85   7.114    422
   2840.07   7.107     55
   1937.69   4.849   1000

in DMSO-d6