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118-71-8

甲基麦芽酚(118-71-8)Raman光谱

产品名称:甲基麦芽酚

CAS:118-71-8

分子式:C6H6O3

分子量: 126.11

InChI:InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N

Smiles:C1(C)OC=CC(=O)C=1O

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    Mass

    MS-NW-1265          
    3-hydroxy-2-methyl-4-pyrone
    C6H6O3              (Mass of molecular ion:    126)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          14.0       2.7
          15.0       8.3
          25.0       1.4
          26.0       9.4
          27.0      10.3
          28.0       4.5
          29.0       7.5
          37.0       1.2
          38.0       1.5
          39.0       2.9
          41.0       2.3
          42.0       6.8
          43.0      34.8
          44.0       5.0
          51.0       1.7
          52.0       6.4
          53.0       5.5
          54.0       5.6
          55.0      26.1
          56.0       5.8
          57.0       2.0
          69.0       6.6
          70.0       3.2
          71.0      44.4
          72.0       2.0
          80.0       2.2
          97.0      13.8
          98.0       2.5
         111.0       1.9
         125.0       1.1
         126.0     100.0
         127.0       7.0
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H6 O3 0.044 g : 0.5 ml CDCl3
    3-hydroxy-2-methyl-4-pyrone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.721 B 7.4 C 6.441 D 2.377

         Hz     ppm     Int.
    

        694.38   7.754    163
        688.88   7.692    178
        579.44   6.470    200
        573.88   6.408    174
        212.88   2.377   1000
    

in CDCl3

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KBr disc

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nujol mull

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4880 A,200 M,powder

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