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Back ChemicalBook Home>CAS DataBase List>305-01-1More Spectrum> Esculetin(305-01-1) 13C NMR

Esculetin(305-01-1) 13C NMR

Product NameEsculetin

CAS305-01-1

Molecular FormulaC9H6O4

Molecular Weight178.14

InChIInChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H

InChIKey ILEDWLMCKZNDJK-UHFFFAOYSA-N

SmilesC1(=O)OC2=CC(O)=C(O)C=C2C=C1


  • Mass

    MS-NW-9897          
    6,7-dihydroxy-2-chromenone
    C9H6O4              (Mass of molecular ion:    178)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Direct, 75 eV
    

          17.0       1.2
          18.0       6.6
          27.0       1.3
          28.0       4.6
          29.0       1.2
          37.0       1.0
          38.0       3.5
          39.0       5.1
          40.0       1.8
          41.0       1.4
          42.0       3.0
          43.0       1.4
          47.0       3.4
          49.0       1.0
          50.0       7.1
          51.0       9.7
          52.0       4.6
          53.0       6.6
          54.0       1.3
          55.0       1.3
          61.0       2.0
          62.0       1.5
          63.0       2.0
          65.0       4.0
          66.0       5.9
          69.0      12.6
          70.0       1.4
          74.0       1.3
          75.0      10.4
          76.0       8.1
          77.0       1.7
          79.0       5.4
          80.0       3.4
          81.0       2.5
          89.0       2.0
          93.0       1.0
          94.0       7.9
         104.0       5.6
         108.0       1.2
         109.0       1.0
         121.0       5.0
         122.0       3.2
         132.0       3.2
         149.0       1.9
         150.0      59.7
         151.0       5.4
         177.0       2.4
         178.0     100.0
         179.0      13.5
         180.0       1.6
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C9 H6 O4 0.038 g : 0.5 ml DMSO-d6
    6,7-dihydroxy-2-chromenone
    ChemicalStructure
        Assign.     Shift(ppm)
    A *1 10. B *1 9.5 C 7.893 D 7.021 E 6.790 F 6.201

         Hz     ppm     Int.
    

       3159.33   7.906    421
       3150.02   7.882    432
       2806.24   7.022   1000
       2713.62   6.790    846
       2483.06   6.214    649
       2473.60   6.190    661
    

in DMSO-d6



KBr disc



nujol mull





Esculetin(305-01-1) 13C NMR Atlas of Related Products

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