3453-83-6

2,4,6-三甲基苯磺酸(3453-83-6)核磁图(¹³CNMR)

产品名称:2,4,6-三甲基苯磺酸

CAS:3453-83-6

分子式:C9H12O3S

分子量: 200.25

InChI:InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

InChIKey: LXFQSRIDYRFTJW-UHFFFAOYSA-N

Smiles:C1(S(O)(=O)=O)=C(C)C=C(C)C=C1C

Mass

MS-NW-6332          
2-mesitylenesulfonic acid
C9H12O3S 2H2O       (Mass of molecular ion:    200)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      15.0       1.7
      17.0       2.8
      18.0       4.4
      26.0       1.2
      27.0       9.9
      29.0       1.9
      32.0       1.3
      38.0       3.5
      39.0      26.4
      40.0       3.7
      41.0      12.6
      43.0       2.1
      45.0       1.6
      48.0       7.5
      50.0       7.6
      51.0      22.1
      52.0       7.8
      53.0       9.7
      55.0       1.0
      57.5       1.1
      61.0       1.4
      62.0       4.0
      63.0      12.3
      64.0       3.9
      65.0      17.4
      66.0       2.7
      67.0       1.8
      69.0       1.0
      74.0       3.5
      75.0       4.2
      76.0       3.3
      77.0      30.0
      78.0      14.6
      79.0      12.3
      80.0       1.3
      81.0       1.0
      82.0       1.7
      86.0       1.0
      87.0       1.4
      89.0       5.5
      90.0       2.4
      91.0      51.5
      92.0       7.8
      93.0       3.0
     102.0       4.8
     103.0      38.9
     104.0       9.5
     105.0      36.0
     106.0       6.2
     107.0       2.6
     115.0      20.2
     116.0       5.9
     117.0      75.7
     118.0     100.0
     119.0      33.9
     120.0      24.5
     121.0       5.1
     134.0      30.0
     135.0      11.7
     136.0       2.9
     152.0       1.0
     164.0       3.8
     165.0       2.8
     198.0       1.1
     200.0      47.4
     201.0       5.9
     202.0       3.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₂ O₃ S	0.036 g : 0.5 ml DMSO-d₆
2-mesitylenesulfonic acid

    Assign.     Shift(ppm)

      A             6.812
      B             5.84
      C             2.513
      D             2.188

     Hz     ppm     Int.

   2723.02   6.814    232
   2722.66   6.813    234
   2334.11   5.841    909
   1008.30   2.523     73
   1004.64   2.514   1000
    874.51   2.189    453

in DMSO-d6