Dimethyl 5-aminoisophthalate (99-27-4) ¹³C NMR

Product NameDimethyl 5-aminoisophthalate

CAS 99-27-4

Molecular FormulaC10H11NO4

Molecular Weight209.2

InChIInChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3

InChIKey DEKPYXUDJRABNK-UHFFFAOYSA-N

SmilesC1(C(OC)=O)=CC(N)=CC(C(OC)=O)=C1

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Mass

MS-IW-2507          
dimethyl 5-aminoisophthalate
C10H11NO4           (Mass of molecular ion:    209)

   Source Temperature: 180 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      15.0       1.0
      28.0       1.0
      41.0       1.8
      45.5       1.9
      52.0       2.4
      59.0       1.2
      59.5       2.2
      62.0       1.8
      63.0       5.5
      64.0       2.8
      65.0       2.9
      73.5       2.3
      79.0       1.8
      89.0       1.6
      90.0       2.8
      91.0       6.0
      92.0       2.7
      93.0       1.3
     107.0       3.0
     118.0       2.6
     119.0       1.7
     120.0       4.8
     122.0      15.8
     123.0       1.4
     135.0       8.8
     136.0       1.0
     149.0       1.2
     150.0      30.3
     151.0      12.8
     152.0       1.2
     164.0       1.2
     178.0      79.4
     179.0       8.7
     180.0       1.0
     208.0       1.0
     209.0     100.0
     210.0      11.6
     211.0       1.5

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₁₀ H₁₁ N O₄	0.045 g : 0.5 ml DMSO-d₆
dimethyl 5-aminoisophthalate

    Assign.     Shift(ppm)

      A             7.686
      B             7.451
      C             5.7
      D             3.866

     Hz     ppm     Int.

    689.56   7.700     76
    688.06   7.683    118
    686.56   7.666     69
    668.06   7.460    261
    666.56   7.443    202
    519.75   5.804     27
    514.81   5.749    120
    352.75   3.939     23
    346.31   3.867   1000
    341.63   3.815     32

in DMSO-d6