99-94-5

對甲基苯甲酸(99-94-5)紅外圖譜(IR1)

產品名稱:對甲基苯甲酸

CAS:99-94-5

分子式:C8H8O2

分子量: 136.15

InChI:InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N

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

Mass

MS-NW-1535          
p-toluic acid
C8H8O2              (Mass of molecular ion:    136)

   Source Temperature: 240 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      27.0       2.9
      28.0       2.3
      37.0       1.5
      38.0       3.4
      39.0      15.9
      40.0       1.6
      41.0       3.2
      43.0       1.8
      45.0       3.2
      45.5       1.7
      50.0       6.1
      51.0       7.6
      52.0       1.7
      53.0       1.7
      59.0       2.5
      61.0       1.9
      62.0       4.9
      63.0      11.7
      64.0       2.9
      65.0      21.9
      66.0       1.5
      74.0       1.6
      75.0       1.2
      77.0       4.4
      79.0       1.2
      86.0       1.2
      89.0       7.8
      90.0       6.5
      91.0     100.0
      92.0      17.9
      93.0       1.1
     107.0       4.6
     108.0       1.1
     118.0       1.9
     119.0      61.6
     120.0       5.7
     135.0       2.0
     136.0      75.7
     137.0       6.9

90 MHz in DMSO-d6

in DMSO_d6

¹H NMR	89.56 MHz
C₈ H₈ O₂	0.044 g : 0.5 ml DMSO-d₆
p-toluic acid

    Assign.     Shift(ppm)

      A            12.77
      B             7.865
      C             7.306
      D             2.375

     Hz     ppm     Int.

   1143.74  12.771     72
    710.94   7.939     44
    709.14   7.919    314
    707.52   7.900    112
    702.73   7.847    120
    701.03   7.828    445
    699.32   7.809     76
    658.39   7.352    300
    657.79   7.345    334
    649.84   7.256    260
    649.24   7.250    204
    212.77   2.376   1000