3,5-Dimethylbenzoic acid(499-06-9) IR3

Product Name3,5-Dimethylbenzoic acid

CAS 499-06-9

Molecular FormulaC9H10O2

Molecular Weight150.17

InChIInChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey UMVOQQDNEYOJOK-UHFFFAOYSA-N

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

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3,5-Dimethylbenzoic acid(499-06-9) IR3
Mass

MS-NW-2320          
3,5-dimethylbenzoic acid
C9H10O2             (Mass of molecular ion:    150)

   Source Temperature: 300 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      14.0       2.2
      18.0       4.8
      27.0       6.3
      28.0       7.2
      38.0       2.0
      39.0      11.8
      40.0       1.3
      41.0       2.1
      43.0       1.7
      45.0       2.1
      50.0       3.9
      51.0      11.0
      52.0       3.1
      53.0       4.5
      62.0       2.8
      63.0       6.7
      64.0       1.6
      65.0       5.3
      66.0       2.1
      74.0       2.3
      75.0       1.6
      76.0       1.2
      77.0      23.1
      78.0       8.0
      79.0      14.5
      80.0       1.1
      89.0       2.3
      91.0      34.4
      92.0       2.8
     102.0       1.7
     103.0      11.5
     104.0      11.5
     105.0      99.9
     106.0      12.0
     107.0       2.8
     121.0       1.4
     132.0       5.3
     133.0      36.0
     134.0       3.8
     135.0      10.0
     136.0       1.0
     149.0       7.0
     150.0     100.0
     151.0      10.0

90 MHz in CDCl3

3,5-Dimethylbenzoic acid(499-06-9) IR3

¹H NMR	89.56 MHz
C₉ H₁₀ O₂	0.045 g : 0.5 ml CDCl₃
3,5-dimethylbenzoic acid

    Assign.     Shift(ppm)

      A            12.61
      B             7.73
      C             7.22
      D             2.37

     Hz     ppm     Int.

   1129.30  12.610     24
    693.33   7.742    169
    692.65   7.734    181
    692.22   7.730    188
    691.63   7.723    193
    647.45   7.230     81
    646.77   7.222     92
    646.08   7.214     79
    212.17   2.370    970
    211.57   2.363   1000

in CDCl3