2,3,6-TRIMETHOXYBENZOIC ACID(60241-74-9) ¹H NMR

Product Name2,3,6-TRIMETHOXYBENZOIC ACID

CAS 60241-74-9

Molecular FormulaC10H12O5

Molecular Weight212.2

InChIInChI=1S/C10H12O5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5H,1-3H3,(H,11,12)

InChIKey NSKSXYUOXAQHCH-UHFFFAOYSA-N

SmilesC(O)(=O)C1=C(OC)C=CC(OC)=C1OC

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Mass

MS-IW-7686          
2,3,6-trimethoxybenzoic acid
C10H12O5            (Mass of molecular ion:    212)

   Source Temperature: 150 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      39.0       1.9
      44.0       1.8
      50.0       1.2
      51.0       1.8
      52.0       1.0
      53.0       2.6
      54.0       1.1
      55.0       1.1
      59.0       1.7
      65.0       2.2
      66.0       1.1
      69.0       2.5
      77.0       2.3
      78.0       1.3
      79.0       2.6
      93.0       2.0
      94.0       1.1
      95.0       2.2
      96.0       1.0
     106.0       1.1
     107.0       2.0
     108.0       1.7
     109.0       3.0
     110.0       1.2
     121.0       1.0
     122.0       1.0
     123.0       4.0
     124.0       1.3
     125.0       2.0
     136.0       2.4
     137.0      30.4
     138.0       5.2
     139.0       1.3
     149.0       1.3
     151.0       4.4
     152.0       3.3
     153.0       2.8
     164.0       1.2
     165.0      17.0
     166.0       6.0
     167.0      12.8
     168.0       3.6
     169.0       6.8
     179.0       6.0
     180.0       2.0
     181.0       2.3
     194.0       3.4
     195.0       4.2
     197.0      31.5
     198.0       3.2
     212.0     100.0
     213.0      11.2
     214.0       1.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₂ O₅	0.041 g : 0.5 ml DMSO-d₆
2,3,6-trimethoxybenzoic acid

    Assign.     Shift(ppm)

      A            12.9
      B             7.011
      C             6.736
      D     *1      3.770
      E     *1      3.737
      F     *1      3.715

     Hz     ppm     Int.

   5164.53  12.923    141
   2806.95   7.024    131
   2797.98   7.002    160
   2696.48   6.748    155
   2687.50   6.725    137
   1506.90   3.771    780
   1493.87   3.738   1000
   1485.10   3.717    768

in DMSO-d6