Methylparaben(99-76-3) MS

Product NameMethylparaben

CAS 99-76-3

Molecular FormulaC8H8O3

Molecular Weight152.15

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

InChIKey LXCFILQKKLGQFO-UHFFFAOYSA-N

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

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Mass

MS-NW-1511          
methyl p-hydroxybenzoate
C8H8O3              (Mass of molecular ion:    152)

   Source Temperature: 260 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       3.3
      18.0       1.6
      28.0       2.0
      29.0       1.9
      37.0       1.1
      38.0       3.7
      39.0      16.5
      50.0       1.9
      51.0       1.3
      53.0       3.2
      61.0       1.0
      62.0       2.6
      63.0       6.2
      64.0       3.7
      65.0      23.4
      66.0       1.8
      74.0       1.0
      92.0       2.8
      93.0      24.9
      94.0       1.9
      95.0       1.0
     121.0     100.0
     122.0       7.9
     123.0       1.6
     151.0       1.6
     152.0      35.1
     153.0       3.2

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₈ O₃	0.042 g : 0.5 ml DMSO-d₆
methyl p-hydroxybenzoate

    Assign.     Shift(ppm)

      A            10.3
      B             7.837
      C             6.880
      D             3.803

     Hz     ppm     Int.

    925.19  10.331    260
    709.06   7.918     39
    706.56   7.890    248
    704.56   7.867     76
    699.69   7.813    113
    698.06   7.795    289
    697.75   7.791    289
    695.44   7.766     38
    695.06   7.761     37
    622.38   6.950     53
    620.00   6.923    300
    617.94   6.900     81
    615.75   6.876     24
    613.00   6.845     98
    611.44   6.828    234
    608.44   6.794     28
    340.63   3.804   1000

in CDCl3