Sesamol(533-31-3) IR2

Product NameSesamol

CAS 533-31-3

Molecular FormulaC7H6O3

Molecular Weight138.12

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

InChIKey LUSZGTFNYDARNI-UHFFFAOYSA-N

SmilesO1C2=CC=C(O)C=C2OC1

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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

¹H NMR	89.56 MHz
C₇ H₆ O₃	0.044 g : 0.5 ml CDCl₃
3,4-methylenedioxyphenol

    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