586-30-1

3-羟基-4-甲基苯甲酸(586-30-1)核磁图(¹³CNMR)

产品名称:3-羟基-4-甲基苯甲酸

CAS:586-30-1

分子式:C8H8O3

分子量: 152.15

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

InChIKey: ZQLCWPXBHUALQC-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(C)C(O)=C1

Mass

MS-IW-9535          
3-hydroxy-4-methylbenzoic acid
C8H8O3              (Mass of molecular ion:    152)

   Source Temperature: 160 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       1.8
      27.0       5.0
      28.0       2.8
      29.0       1.2
      37.0       1.3
      38.0       3.5
      39.0      11.1
      40.0       1.0
      41.0       2.1
      43.0       2.4
      44.5       1.5
      45.0       2.2
      50.0       5.8
      51.0      12.1
      52.0       6.2
      53.0      10.2
      53.5       1.3
      55.0       3.0
      62.0       2.7
      63.0       4.2
      65.0       1.6
      66.0       1.7
      67.0       4.4
      67.5       1.2
      74.0       1.8
      75.0       1.9
      76.0       1.9
      77.0      26.5
      78.0       9.3
      79.0      16.3
      80.0       2.5
      89.0       1.4
      90.0       2.2
      92.0       1.1
      95.0       1.4
     105.0       6.0
     106.0      11.1
     107.0     100.0
     108.0      10.1
     123.0       3.2
     134.0       6.2
     135.0      41.2
     136.0       3.9
     151.0       8.0
     152.0      97.6
     153.0       8.9

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ O₃	0.037 g : 0.5 ml DMSO-d₆
3-hydroxy-4-methylbenzoic acid

    Assign.     Shift(ppm)

      A            13.
      B             9.71
      C             7.423
      D             7.338
      E             7.179
      F             2.191

     Hz     ppm     Int.

   3879.01   9.707     33
   2967.64   7.426    276
   2965.94   7.422    320
   2937.94   7.352    142
   2936.45   7.348    130
   2930.25   7.333    175
   2928.75   7.329    171
   2873.20   7.190    202
   2872.77   7.189    198
   2865.50   7.171    159
   2864.86   7.169    166
    875.89   2.192   1000

in DMSO-d6