5-Methylsalicylic acid(89-56-5) IR1

Product Name5-Methylsalicylic acid

CAS 89-56-5

Molecular FormulaC8H8O3

Molecular Weight152.15

InChIInChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)

InChIKey DLGBEGBHXSAQOC-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC(C)=CC=C1O

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Mass

MS-IW-4935          
5-methylsalicylic acid
C8H8O3              (Mass of molecular ion:    152)

   Source Temperature: 210 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      18.0       2.0
      27.0       3.1
      38.0       1.7
      39.0       6.0
      43.0       1.5
      44.0       1.1
      45.0       1.4
      50.0       4.6
      51.0      11.3
      52.0       7.1
      52.5       1.0
      53.0       6.9
      55.0       1.3
      62.0       1.5
      63.0       3.0
      67.0       2.3
      74.0       1.1
      76.0       2.0
      77.0      16.7
      78.0      27.7
      79.0       3.6
     105.0      23.1
     106.0      27.1
     107.0       6.4
     108.0       2.4
     133.0       3.9
     134.0     100.0
     135.0      11.3
     136.0       1.0
     149.0       2.9
     152.0      41.8
     153.0       3.8
     208.0       2.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ O₃	0.038 g : 0.5 ml DMSO-d₆
5-methylsalicylic acid

    Assign.     Shift(ppm)

      A     *1     14.
      B     *1     11.
      C             7.615
      D             7.329
      E             6.870
      F             2.252

     Hz     ppm     Int.

   3044.19   7.618    170
   3042.72   7.614    168
   3042.24   7.613    171
   2934.81   7.344    102
   2934.33   7.343     96
   2932.37   7.338     98
   2931.88   7.337     88
   2926.27   7.323    112
   2925.78   7.321    108
   2924.07   7.317    104
   2749.76   6.881    254
   2741.21   6.860    236
    900.15   2.253   1000

in DMSO-d6