538-43-2

3-Phenoxy-1,2-propanediol(538-43-2) MS

Product Name3-Phenoxy-1,2-propanediol

CAS 538-43-2

Molecular FormulaC9H12O3

Molecular Weight168.19

InChIInChI=1S/C9H12O3/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2

InChIKey FNQIYTUXOKTMDM-UHFFFAOYSA-N

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

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3-Phenoxy-1,2-propanediol(538-43-2) MS
Mass

MS-KW-0517          
3-phenoxy-1,2-propanediol
C9H12O3             (Mass of molecular ion:    168)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      19.0       1.5
      27.0       1.6
      29.0       3.0
      31.0       3.8
      39.0       3.9
      43.0       4.2
      45.0       1.6
      50.0       1.1
      51.0       4.9
      55.0       1.0
      57.0       3.2
      61.0       3.1
      63.0       1.0
      65.0       5.1
      66.0       4.3
      74.0       1.2
      75.0       1.0
      77.0      15.3
      78.0       5.3
      79.0       3.3
      91.0       2.5
      93.0       1.8
      94.0     100.0
      95.0      13.3
     107.0       5.5
     108.0       6.5
     119.0       4.3
     137.0       2.4
     168.0      27.1
     169.0       2.9

400 MHz in CDCl3

3-Phenoxy-1,2-propanediol(538-43-2) MS

¹H NMR	399.65 MHz
C₉H₁₂O₃	0.041 g : 0.5 ml CDCl₃
3-phenoxy-1,2-propanediol

    Assign.     Shift(ppm)

     A           7.239
     B           6.939
     C           6.865
     D           4.074
     E           3.955
     F           3.83
     G *1        3.777
     J *1        3.692
     K           3.49

     Hz     ppm     Int.

   2904.79   7.266     66
   2902.35   7.260    380
   2901.49   7.258    184
   2900.27   7.255    150
   2897.47   7.248     97
   2895.02   7.242    533
   2893.56   7.238    566
   2891.24   7.233     94
   2888.31   7.225    174
   2887.09   7.222    216
   2886.24   7.220    471
   2883.79   7.214     67
   2781.74   6.959    130
   2780.64   6.956    229
   2779.67   6.953    153
   2773.32   6.938    378
   2772.47   6.935    210
   2766.97   6.922    107
   2766.00   6.919    183
   2764.90   6.916    112
   2749.52   6.878    504
   2748.42   6.875    604
   2746.34   6.870    176
   2742.68   6.861    191
   2741.70   6.858    294
   2740.73   6.856    524
   2739.63   6.853    441
   2737.07   6.847     62
   1631.23   4.081     98
   1625.98   4.068    111
   1583.38   3.961   1000
   1577.89   3.947    712
   1533.09   3.835    160
   1529.18   3.826    150
   1517.09   3.795     75
   1505.25   3.766    128
   1482.06   3.708     99
   1476.32   3.693     90
   1470.59   3.679     55
   1464.24   3.663     34
   1395.39   3.491    128

in CDCl3