3-Phenoxypropionic acid(7170-38-9) ¹³C NMR

Product Name3-Phenoxypropionic acid

CAS 7170-38-9

Molecular FormulaC9H10O3

Molecular Weight166.17

InChIInChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

InChIKey BUSOTUQRURCMCM-UHFFFAOYSA-N

SmilesC(O)(=O)CCOC1=CC=CC=C1

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Mass

MS-NW-6759          
3-phenoxypropionic acid
C9H10O3             (Mass of molecular ion:    166)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      27.0       3.6
      28.0       1.3
      29.0       1.9
      38.0       1.6
      39.0       7.4
      40.0       1.8
      43.0       1.6
      45.0       4.1
      50.0       1.9
      51.0       5.2
      55.0       5.5
      63.0       2.4
      64.0       1.2
      65.0       9.8
      66.0       8.8
      73.0       3.8
      77.0       9.7
      78.0       2.1
      79.0       1.4
      91.0       1.1
      93.0       1.6
      94.0     100.0
      95.0       7.5
     107.0       3.5
     121.0       1.7
     166.0      34.0
     167.0       3.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₉ H₁₀ O₃	0.046 g : 0.5 ml CDCl₃
3-phenoxypropionic acid

    Assign.     Shift(ppm)

      A            11.54
      B             7.26
      C             6.93
      D             6.92
      E             4.231
      F             2.833

     Hz     ppm     Int.

   1033.68  11.542    168
    660.44   7.375    161
    659.84   7.368    121
    659.41   7.363    148
    658.39   7.352     79
    657.53   7.342     90
    653.94   7.302    176
    653.34   7.295    220
    651.89   7.279    465
    651.21   7.272    271
    649.58   7.254    115
    648.90   7.246     76
    646.59   7.220    218
    644.80   7.200    449
    643.77   7.189    328
    641.64   7.165     83
    630.19   7.037    105
    629.16   7.026    188
    628.74   7.021    205
    627.71   7.009    225
    624.21   6.970    140
    622.24   6.948    994
    620.96   6.934    489
    620.36   6.927    460
    618.23   6.903     55
    615.66   6.875    251
    613.70   6.853    436
    613.10   6.846    377
    385.63   4.306    406
    379.22   4.235    919
    372.99   4.165    498
    259.68   2.900    514
    253.44   2.830   1000
    247.12   2.760    412

in CDCl3