490-91-5

百里醌(490-91-5)核磁图(¹HNMR)

产品名称:百里醌

CAS:490-91-5

分子式:C10H12O2

分子量: 164.2

InChI:InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

InChIKey: KEQHJBNSCLWCAE-UHFFFAOYSA-N

Smiles:C1(=O)C=C(C(C)C)C(=O)C=C1C

Mass

MS-NW-1437          
2-isopropyl-5-methyl-p-benzoquinone
C10H12O2            (Mass of molecular ion:    164)

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

      15.0       1.7
      26.0       1.7
      27.0      15.9
      28.0       2.5
      29.0       1.6
      37.0       1.4
      38.0       5.1
      39.0      36.9
      40.0      22.9
      41.0      17.7
      42.0       2.1
      43.0       9.9
      50.0       4.8
      51.0      10.7
      52.0       7.1
      53.0      21.6
      54.0       2.2
      55.0       6.7
      62.0       1.6
      63.0       3.5
      64.0       1.1
      65.0       8.1
      66.0       5.2
      67.0      13.6
      68.0      19.1
      69.0       6.5
      74.0       1.1
      77.0      21.2
      78.0       4.5
      79.0       8.4
      80.0       3.6
      81.0       8.2
      82.0       1.3
      91.0      20.4
      92.0       2.9
      93.0      46.9
      94.0       5.1
      95.0       6.5
      96.0       8.6
     103.0       5.8
     105.0       1.6
     106.0       1.0
     107.0       6.5
     108.0      13.9
     109.0       2.7
     115.0       1.5
     117.0       4.4
     118.0       1.5
     119.0       1.9
     120.0       1.4
     121.0      49.2
     122.0       5.8
     123.0       4.1
     124.0       1.4
     131.0       2.8
     135.0       6.4
     136.0      47.9
     137.0       5.5
     145.0       2.2
     146.0       1.0
     147.0       3.1
     149.0      38.7
     150.0       4.1
     151.0       3.4
     163.0       2.9
     164.0     100.0
     165.0      11.4
     166.0       2.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₀ H₁₂ O₂	0.038 g : 0.5 ml CDCl₃
2-isopropyl-5-methyl-p-benzoquinone

    Assign.     Shift(ppm)

      A             6.589
      B             6.520
      C             3.02
      D             2.037
      E             1.131

     Hz     ppm     Int.

    592.56   6.617     53
    590.94   6.599    167
    589.38   6.581    170
    587.75   6.563     60
    584.56   6.528    185
    583.31   6.514    188
    278.56   3.111     32
    277.38   3.098     30
    271.75   3.035     43
    270.63   3.022     41
    264.88   2.958     38
    263.63   2.944     35
    183.25   2.047    621
    181.63   2.029    626
    104.50   1.167   1000
    102.38   1.144     50
     99.81   1.115     24
     97.63   1.091    894
     95.50   1.067     48

in CDCl3