3-Methylsalicylic acid(83-40-9) IR2

Product Name3-Methylsalicylic acid

CAS 83-40-9

Molecular FormulaC8H8O3

Molecular Weight152.15

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

InChIKey WHSXTWFYRGOBGO-UHFFFAOYSA-N

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

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3-Methylsalicylic acid(83-40-9) IR2
Mass

MS-NW-0399          
3-methylsalicylic acid
C8H8O3              (Mass of molecular ion:    152)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       2.4
      27.0       4.3
      28.0       2.1
      29.0       1.0
      37.0       1.4
      38.0       3.2
      39.0       9.7
      40.0       1.0
      41.0       1.0
      45.0       1.7
      50.0       5.4
      51.0      15.1
      52.0       9.1
      52.5       2.6
      53.0       5.0
      55.0       1.3
      62.0       1.8
      63.0       4.0
      64.0       1.0
      66.0       1.5
      67.0       3.8
      74.0       1.5
      75.0       1.3
      76.0       3.9
      77.0      20.5
      78.0      26.8
      79.0       3.2
     105.0      25.8
     106.0      96.2
     107.0       8.9
     120.0       1.0
     133.0       4.4
     134.0     100.0
     135.0      11.3
     136.0       1.1
     152.0      67.6
     153.0       6.1

90 MHz in DMSO-d6

3-Methylsalicylic acid(83-40-9) IR2

¹H NMR	89.56 MHz
C₈ H₈ O₃	0.042 g : 0.5 ml CDCl₃
3-methylsalicylic acid

    Assign.     Shift(ppm)

      A            12.4
      B             7.666
      C             7.388
      D             6.832
      E             2.202

     Hz     ppm     Int.

    692.23   7.730     85
    691.68   7.724     87
    690.40   7.709    105
    689.85   7.703     97
    684.35   7.642    104
    683.81   7.636    105
    682.52   7.621    125
    681.97   7.615    116
    667.22   7.450     77
    666.40   7.441     91
    665.39   7.430     92
    664.57   7.421     79
    659.80   7.368    111
    659.07   7.359    129
    658.06   7.348    111
    657.24   7.339     92
    618.76   6.909    166
    610.97   6.822    212
    603.55   6.740    104
    197.34   2.204   1000

in DMSO-d6