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493-09-4

1,4-苯并二恶烷(493-09-4)质谱(MS)

产品名称:1,4-苯并二恶烷

CAS:493-09-4

分子式:C8H8O2

分子量: 136.15

InChI:InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2

InChIKey: BNBQRQQYDMDJAH-UHFFFAOYSA-N

Smiles:O1C2=CC=CC=C2OCC1

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    Mass

    MS-NW-7388          
    1,4-benzodioxane
    C8H8O2              (Mass of molecular ion:    136)
    

       Source Temperature: 220 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          26.0       4.1
          27.0       3.6
          29.0       1.2
          37.0       1.2
          38.0       2.8
          39.0       2.6
          43.0       1.5
          50.0       9.0
          51.0      11.2
          52.0      40.9
          53.0       3.8
          54.0       1.7
          62.0       1.6
          63.0       5.9
          64.0       4.3
          65.0       2.4
          68.0       1.8
          74.0       1.7
          75.0       1.1
          76.0       1.9
          77.0       3.0
          78.0       1.0
          79.0       1.6
          80.0      81.7
          81.0       7.6
          92.0       1.2
         107.0       1.5
         108.0      15.7
         109.0       2.4
         110.0       3.5
         121.0      16.2
         122.0       1.5
         135.0       1.6
         136.0     100.0
         137.0       8.9
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C8 H8 O2 0.05 ml : 0.5 ml CDCl3
    1,4-benzodioxane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.845 B 6.805 C 4.184

         Hz     ppm     Int.
    

       2745.00   6.869     23
       2742.19   6.862    121
       2741.82   6.861    128
       2738.28   6.852    195
       2736.69   6.848    142
       2735.35   6.845    192
       2732.54   6.838    284
       2732.06   6.837    306
       2728.88   6.829    107
       2726.20   6.822    110
       2723.02   6.814    284
       2722.53   6.813    288
       2719.85   6.806    170
       2718.38   6.802    138
       2716.80   6.798    200
       2713.26   6.790    123
       2712.89   6.789    126
       2710.21   6.782     23
       1672.36   4.185   1000
    

in CDCl3

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liquid film

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4880 A,200 M,liquid

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