452-86-8

4-甲基儿茶酚(452-86-8)核磁图(¹³CNMR)

产品名称:4-甲基儿茶酚

CAS:452-86-8

分子式:C7H8O2

分子量: 124.14

InChI:InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N

Smiles:C1(O)=CC=C(C)C=C1O

Mass

MS-NW-4773          
4-methylpyrocatechol
C7H8O2              (Mass of molecular ion:    124)

   Source Temperature: 250 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.2
      26.0       1.2
      27.0       4.5
      28.0       2.2
      29.0       1.9
      37.0       1.3
      38.0       3.1
      39.0      10.5
      40.0       2.4
      41.0       5.0
      43.0       1.8
      50.0       4.2
      51.0      13.2
      52.0       6.4
      53.0       2.7
      55.0       6.6
      62.0       2.9
      63.0       2.7
      65.0       3.1
      66.0       3.2
      67.0       4.5
      76.0       1.3
      77.0      17.3
      78.0      45.5
      79.0       4.7
      81.0       1.9
      94.0       2.0
      95.0       7.1
      96.0       1.5
     105.0       6.1
     106.0       7.6
     107.0      11.2
     108.0       1.2
     123.0      54.2
     124.0     100.0
     125.0       7.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₈ O₂	0.046 g : 0.5 ml CDCl₃
4-methylpyrocatechol

    Assign.     Shift(ppm)

      A             6.716
      B             6.656
      C             6.582
      D             5.7
      E             2.190

     Hz     ppm     Int.

    607.38   6.782     99
    599.25   6.692    281
    597.94   6.677     99
    597.31   6.670    141
    596.69   6.663    152
    595.94   6.655    198
    595.31   6.648    210
    594.75   6.641    139
    592.50   6.616    168
    591.88   6.609    160
    591.25   6.602     92
    590.63   6.595     93
    589.94   6.588     84
    584.63   6.528     50
    584.00   6.521     53
    583.31   6.514     34
    582.69   6.507     39
    582.13   6.500     37
    509.19   5.686     78
    196.25   2.192   1000
    193.06   2.156     42

in CDCl3