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533-31-3

芝麻酚(533-31-3)紅外圖譜(IR1)

產(chǎn)品名稱:芝麻酚

CAS:533-31-3

分子式:C7H6O3

分子量: 138.12

InChI:InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChIKey: LUSZGTFNYDARNI-UHFFFAOYSA-N

Smiles:O1C2=CC=C(O)C=C2OC1

  • 圖譜
    Mass 

    MS-NW-7658          
3,4-methylenedioxyphenol
C7H6O3              (Mass of molecular ion:    138)


       Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV


          26.0       2.4
      27.0       2.4
      28.0       3.3
      29.0       2.6
      38.0       1.9
      39.0       3.3
      41.0       1.2
      42.0       1.9
      50.0       5.1
      51.0      10.8
      52.0      23.1
      53.0      10.8
      54.0       2.8
      55.0       3.3
      62.0       2.3
      63.0       1.6
      65.0       1.3
      68.0       1.7
      68.5       2.4
      69.0      10.5
      79.0       5.2
      80.0      12.7
      81.0       5.1
      82.0       2.7
     107.0       4.4
     108.0       2.9
     109.0       1.3
     137.0      68.0
     138.0     100.0
     139.0       8.4
     140.0       1.0

90 MHz in CDCl3

  • 圖譜

    1H NMR 89.56 MHz
    C7 H6 O3 0.044 g : 0.5 ml CDCl3
    3,4-methylenedioxyphenol
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A             6.633
      B             6.418
      C             6.252
      D             5.889
      E             5.15
     
     J(A,B)=0.4HZ, J(A,C)=8.3HZ, J(B,C)=2.5HZ
  

         Hz     ppm     Int.


        599.25   6.692    114
    598.81   6.687    103
    591.00   6.599    168
    590.56   6.595    164
    576.38   6.436    118
    576.00   6.432    124
    573.88   6.408    178
    573.50   6.404    146
    564.19   6.300    158
    561.69   6.272    108
    555.88   6.207     98
    553.38   6.179     76
    527.44   5.890   1000
    460.94   5.147     26

in CDCl3

  • 圖譜

KBr disc

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nujol mull

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