29668-44-8

1,4-苯并二惡烷-6-甲醛(29668-44-8)質(zhì)譜(MS)

產(chǎn)品名稱:1,4-苯并二惡烷-6-甲醛

CAS:29668-44-8

分子式:C9H8O3

分子量: 164.16

InChI:InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2

InChIKey: CWKXDPPQCVWXAG-UHFFFAOYSA-N

Smiles:O1C2=CC=C(C=O)C=C2OCC1

Mass

MS-KW-0529          
1,4-benzodioxane-6-carbaldehyde
C9H8O3              (Mass of molecular ion:    164)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       1.9
      27.0       3.1
      28.0       2.8
      29.0       2.4
      38.0       1.7
      39.0       1.7
      43.0       1.0
      50.0       7.5
      51.0      17.8
      52.0      12.4
      53.0       3.8
      55.0       1.0
      62.0       2.1
      63.0       5.2
      64.0       1.1
      65.0       1.2
      68.0       1.7
      74.0       3.7
      75.0       2.5
      77.0       3.4
      78.0       1.1
      79.0      25.6
      80.0      21.5
      81.0       3.1
      91.0       1.9
     107.0       8.1
     108.0      12.4
     109.0       2.4
     119.0       1.1
     135.0      14.3
     136.0       4.2
     137.0       3.2
     149.0       6.6
     163.0      90.1
     164.0     100.0
     165.0      10.1
     166.0       1.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₉ H₈ O₃	0.037 g : 0.5 ml CDCl₃
1,4-benzodioxane-6-carbaldehyde

    Assign.     Shift(ppm)

      A             9.817
      B             7.40
      C             7.39
      D             6.978
      E     *1      4.333
      F     *1      4.294

     Hz     ppm     Int.

   3923.65   9.818   1000
   3923.19   9.817    986
   2961.58   7.411    235
   2959.59   7.406    492
   2956.54   7.398    724
   2954.71   7.394    835
   2952.88   7.389    620
   2950.90   7.384    240
   2793.43   6.990    492
   2789.31   6.980     76
   2788.54   6.978     74
   2788.09   6.977     70
   2784.42   6.968    452
   1737.52   4.348    233
   1736.45   4.345    268
   1734.16   4.340    462
   1732.64   4.336    367
   1730.80   4.331    521
   1729.13   4.327    638
   1728.36   4.325    649
   1723.18   4.312     31
   1719.51   4.303    663
   1718.75   4.301    624
   1717.07   4.297    508
   1715.24   4.292    381
   1713.71   4.289    473
   1711.43   4.283    273
   1710.51   4.281    237

in CDCl3