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Back ChemicalBook Home>CAS DataBase List>90-47-1More Spectrum> Xanthone(90-47-1) IR1

90-47-1

Xanthone(90-47-1) IR1

Product NameXanthone

CAS90-47-1

Molecular FormulaC13H8O2

Molecular Weight196.2

InChIInChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

InChIKey JNELGWHKGNBSMD-UHFFFAOYSA-N

SmilesC1(=O)C2=C(C=CC=C2)OC2=C1C=CC=C2

  • Xanthone(90-47-1) IR1
    Mass

    MS-NW-8148          
    xanthone
    C13H8O2             (Mass of molecular ion:    196)
    

       Source Temperature: 170 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          38.0       1.7
          39.0       2.3
          50.0       4.3
          51.0       1.5
          53.0       1.0
          62.0       2.0
          63.0       6.6
          64.0       4.8
          65.0       1.3
          69.0       3.2
          69.5       5.7
          70.0       4.2
          74.0       2.8
          75.0       3.1
          76.0       2.5
          84.0       7.9
          84.5       1.0
          87.0       1.2
          88.0       1.1
          89.0       1.6
          92.0       3.5
          98.0       2.0
         113.0       2.3
         114.0       2.9
         139.0      27.4
         140.0       5.9
         167.0       1.1
         168.0      41.6
         169.0       5.5
         195.0       3.1
         196.0     100.0
         197.0      14.2
         198.0       1.3
    

90 MHz in CDCl3

400 MHz in CDCl3

parameter in CDCl3

  • Xanthone(90-47-1) IR1

    1H NMR 89.56 MHz
    C13 H8 O2 0.040 g : 0.5 ml CDCl3
    xanthone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.315 B 7.675 C 7.46 D 7.35 J(A,B)=1.8HZ J(A,C)=0.6HZ J(A,D)=7.8HZ J(B,C)=8.5HZ J(B,D)=6.8HZ J(C,D)=1.4HZ

         Hz     ppm     Int.
    

        750.31   8.378    476
        749.69   8.371    449
        748.50   8.358    580
        747.94   8.352    482
        745.38   8.323     36
        744.63   8.315     30
        742.50   8.291    561
        741.94   8.285    522
        740.63   8.270    684
        740.13   8.265    561
        698.31   7.798    228
        696.50   7.777    235
        691.56   7.722    318
        689.75   7.702    644
        688.06   7.683    474
        686.00   7.660     31
        685.25   7.652     48
        683.06   7.627    733
        681.25   7.607    678
        671.88   7.503    532
        671.25   7.495    710
        670.44   7.486   1000
        669.88   7.480    771
        665.50   7.431    718
        664.06   7.415    488
        663.38   7.408    495
        662.81   7.401    442
        661.94   7.392    367
        661.44   7.386    303
        658.75   7.356    447
        657.69   7.344    682
        656.31   7.329    420
        654.00   7.303     30
        650.88   7.268    406
        649.50   7.253    308
    

  • Xanthone(90-47-1) IR1

    1H NMR 399.65 MHz
    C13 H8 O2 0.042 g : 0.5 ml CDCl3
    xanthone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.324 B 7.697 C 7.460 D 7.360 J(A,B)=1.7HZ. J(A,D)=7.9HZ.

         Hz     ppm     Int.
    

       3331.30   8.336    817
       3329.59   8.332    814
       3323.36   8.316    846
       3321.66   8.312    824
       3317.75   8.302     32
       3085.57   7.721    457
       3083.86   7.717    453
       3078.37   7.703    545
       3076.78   7.699    877
       3075.32   7.696    567
       3069.95   7.682    590
       3068.24   7.678    570
       3065.55   7.671     33
       3065.19   7.670     31
       3064.94   7.670     31
       2996.46   7.498     34
       2985.72   7.471    940
       2984.62   7.469    967
       2981.45   7.461     67
       2977.17   7.450    815
       2976.56   7.448    777
       2976.20   7.448    798
       2952.15   7.387     53
       2948.36   7.378    590
       2947.39   7.375    573
       2944.09   7.367     83
       2941.04   7.360    628
       2940.31   7.358   1000
       2939.33   7.355    635
       2936.28   7.348     65
       2935.42   7.345     62
       2933.35   7.340    506
       2932.25   7.338    499
       2929.57   7.331     31
    

  • Xanthone(90-47-1) IR1

    1H NMR 300 MHz
    C13 H8 O2 in CDCl3
    xanthone
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 8.360 D(B) 7.383 D(C) 7.726 D(D) 7.500 J(A,B) 7.96 J(A,C) 1.78 J(A,D) 0.50 J(B,C) 7.14 J(B,D) 1.06 J(C,D) 8.44 MATHS,C.T. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 20, 871 (1964)

         Hz     ppm     Int.
    

       2512.75   8.376    707
       2511.32   8.371    719
       2504.81   8.349    746
       2503.37   8.345    756
       2326.84   7.756    421
       2325.07   7.750    418
       2319.73   7.732    526
       2318.31   7.728    771
       2316.63   7.722    569
       2311.30   7.704    622
       2309.53   7.698    607
       2254.26   7.514    933
       2253.66   7.512    983
       2245.83   7.486    743
       2245.23   7.484    753
       2222.78   7.409    613
       2221.71   7.406    576
       2215.65   7.385    634
       2214.73   7.382   1000
       2213.79   7.379    643
       2207.72   7.359    502
       2206.66   7.356    482
    

in CDCl3

  • Xanthone(90-47-1) IR1

KBr disc

  • Xanthone(90-47-1) IR1

nujol mull

  • Xanthone(90-47-1) IR1

  • Xanthone(90-47-1) IR1

Xanthone(90-47-1) IR1 Atlas of Related Products

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