4316-23-8

4-甲基邻苯二甲酸(4316-23-8)质谱(MS)

产品名称:4-甲基邻苯二甲酸

CAS:4316-23-8

分子式:C9H8O4

分子量: 180.16

InChI:InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

InChIKey: CWJJAFQCTXFSTA-UHFFFAOYSA-N

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

Mass

MS-IW-4850          
4-methylphthalic acid
C9H8O4              (Mass of molecular ion:    180)

   Source Temperature: 170 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       3.9
      18.0      19.0
      27.0       1.2
      28.0       2.7
      37.0       2.2
      38.0       3.2
      39.0       9.0
      40.0       2.2
      43.0       6.0
      43.5       1.5
      44.0       4.9
      44.5       3.3
      45.0      10.0
      49.0       1.2
      50.0       6.3
      51.0       5.3
      53.0       1.0
      59.0       2.3
      61.0       3.7
      62.0       9.7
      63.0      19.2
      64.0       7.9
      65.0       1.1
      73.0       1.0
      74.0       3.5
      75.0       2.6
      77.0       1.5
      85.0       1.8
      86.0       3.0
      87.0       2.4
      88.0       1.3
      89.0      40.7
      90.0      63.8
      91.0       9.8
      92.0       1.5
     118.0     100.0
     119.0      11.9
     136.0       4.4
     161.0       1.2
     162.0      73.1
     163.0       8.4
     180.0       1.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₈ O₄	0.039 g : 0.5 ml DMSO-d₆
4-methylphthalic acid

    Assign.     Shift(ppm)

      A            13.0
      B             7.616
      C             7.451
      D             7.377
      E             2.376

     Hz     ppm     Int.

   3048.20   7.628    251
   3040.51   7.608    296
   2978.76   7.454    235
   2978.11   7.452    242
   2977.69   7.451    253
   2977.05   7.450    249
   2953.11   7.390    135
   2952.47   7.388    146
   2951.40   7.385    137
   2950.76   7.384    114
   2945.42   7.371    111
   2944.57   7.368    126
   2943.50   7.366    116
   2942.86   7.364    102
    949.61   2.377   1000

in DMSO-d6