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579-44-2

安息香(579-44-2)质谱(MS)

产品名称:安息香

CAS:579-44-2

分子式:C14H12O2

分子量: 212.24

InChI:InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

InChIKey: ISAOCJYIOMOJEB-UHFFFAOYSA-N

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

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    Mass

    MS-NW-0177          
    benzoin
    C14H12O2            (Mass of molecular ion:    212)
    

       Source Temperature: 180 °C
       Sample Temperature:   0 °C
       Direct, 75 eV
    

          27.0       3.7
          28.0       1.9
          29.0       3.0
          38.0       1.1
          39.0       5.1
          50.0       8.9
          51.0      30.4
          52.0       4.5
          53.0       2.7
          62.0       1.2
          63.0       2.9
          74.0       2.3
          75.0       1.9
          76.0       2.9
          77.0      75.8
          78.0      11.9
          79.0      48.1
          80.0       3.2
          89.0       1.8
          90.0       1.0
         105.0     100.0
         106.0      11.1
         107.0      63.6
         108.0       4.9
         165.0       1.5
         212.0       3.2
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C14 H12 O2 0.040 g : 0.5 ml DMSO-d6
    benzoin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.024 B 7.560 C 7.46 D 7.45 E 7.319 F 7.242 G 6.12 J 6.090

         Hz     ppm     Int.
    

       3213.62   8.042     90
       3211.79   8.037    466
       3210.57   8.034    529
       3205.57   8.021    176
       3203.61   8.017    592
       3202.15   8.013    488
       3031.62   7.586     74
       3030.27   7.583    131
       3029.05   7.580     79
       3024.90   7.569    103
       3022.95   7.564    325
       3021.00   7.560    110
       3016.85   7.549    155
       3015.50   7.546    247
       3014.28   7.543    131
       2988.28   7.478    432
       2987.92   7.477    435
       2986.57   7.473    213
       2980.47   7.458   1000
       2972.78   7.439    760
       2933.23   7.340    325
       2931.40   7.335    130
       2925.90   7.322    660
       2924.56   7.318    319
       2919.68   7.306    188
       2918.33   7.303    371
       2901.12   7.260    150
       2899.78   7.256    262
       2898.44   7.253    152
       2894.65   7.243    110
       2892.58   7.238    313
       2890.26   7.232     86
       2886.47   7.223     72
       2885.13   7.220    110
       2883.91   7.217     60
       2451.17   6.134    260
       2445.31   6.119    557
       2435.79   6.095    897
       2429.93   6.081    427
    

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    1H NMR 89.56 MHz
    C14 H12 O2 0.048 g : 0.5 ml DMSO-d6
    benzoin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.01 B 7.70 to 7.06 C 6.098 D 6.03

         Hz     ppm     Int.
    

        722.50   8.068    382
        720.94   8.050    416
        719.25   8.031    196
        718.31   8.021    157
        717.06   8.007    150
        715.44   7.989    371
        715.00   7.984    349
        714.06   7.973    179
        712.75   7.959    518
        711.44   7.944    111
        679.19   7.584    137
        678.00   7.571    169
        675.19   7.539    196
        674.50   7.532    326
        672.63   7.511   1000
        671.88   7.503    443
        670.75   7.490    446
        670.19   7.484    340
        669.25   7.473    325
        667.06   7.449    407
        666.19   7.439    411
        665.44   7.431    547
        664.94   7.425    565
        664.25   7.417    609
        662.44   7.397    686
        660.69   7.378    358
        659.94   7.369    299
        658.63   7.355    288
        656.50   7.331    641
        655.56   7.320    636
        653.19   7.294    430
        651.19   7.271    368
        650.19   7.260    568
        648.31   7.239    509
        645.75   7.211    188
        644.31   7.195    108
        545.81   6.095    413
    

KBr disc

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Nujol

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4880 A,200 M,powder

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REACTION OF NAOH WITH BENZOIN/BENZIL/DMSO

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