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Back ChemicalBook Home>CAS DataBase List>4341-24-6More Spectrum> 5-METHYLCYCLOHEXANE-1,3-DIONE(4341-24-6) 13C NMR

5-METHYLCYCLOHEXANE-1,3-DIONE(4341-24-6) 13C NMR

Molecular FormulaC7H10O2

Molecular Weight126.15

InChIInChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3

InChIKey DMIIMPQQPXUKOO-UHFFFAOYSA-N

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


  • Mass

    MS-NW-9862          
    5-methyl-1,3-cyclohexanedione
    C7H10O2             (Mass of molecular ion:    126)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       1.7
          18.0       1.7
          26.0       1.3
          27.0       8.1
          28.0       7.2
          29.0       5.2
          38.0       1.6
          39.0      14.4
          40.0       4.7
          41.0      41.7
          42.0      56.6
          43.0      27.4
          51.0       1.1
          53.0       2.1
          54.0       1.1
          55.0      10.3
          56.0      73.8
          57.0       3.5
          68.0       1.0
          69.0     100.0
          70.0       7.3
          83.0      10.7
          84.0      21.5
          85.0       1.2
          97.0       3.6
          98.0      51.0
          99.0       3.6
         126.0      37.7
         127.0       4.1
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C7 H10 O2 0.033 g : 0.5 ml CDCl3
    5-methyl-1,3-cyclohexanedione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.30 B 5.483 C 3.385 D 2.720 E 2.442 F 2.361 G 2.25 J 2.124 K 1.11 L 1.088 ASSIGNED BY C-H COSY. J(D,F)=-15.4HZ J(D,G)=3.7HZ J(E,J)=-16.9HZ J(E,G)=4.0HZ J(G,J)=11.4HZ

         Hz     ppm     Int.
    

       4514.32  11.296    264
       2191.40   5.484    581
       1352.87   3.386    115
       1082.33   2.709     36
       1078.85   2.700     36
        987.63   2.472    233
        983.60   2.462    282
        970.78   2.430    290
        966.57   2.419    316
        956.13   2.393     37
        945.69   2.367     40
        930.49   2.329     34
        915.47   2.291     33
        913.45   2.286     31
        908.69   2.274     54
        904.84   2.265     89
        901.73   2.257     66
        898.43   2.249    106
        893.85   2.237     81
        892.02   2.233     75
        887.44   2.221     70
        883.41   2.211     44
        881.40   2.206     31
        860.88   2.155    328
        849.53   2.126    163
        844.03   2.112    257
        833.04   2.085    167
        446.38   1.117    118
        438.13   1.097   1000
        431.72   1.081    918
    

in CDCl3



KBr disc



nujol mull





5-METHYLCYCLOHEXANE-1,3-DIONE(4341-24-6) 13C NMR Atlas of Related Products

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