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5581-75-9

苯已酸(5581-75-9)Raman光谱

产品名称:苯已酸

CAS:5581-75-9

分子式:C12H16O2

分子量: 192.25

InChI:InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)

InChIKey: JTXZPQIXIXYMDY-UHFFFAOYSA-N

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

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    Mass

    MS-IW-2605          
    6-phenylhexanoic acid
    C12H16O2            (Mass of molecular ion:    192)
    

       Source Temperature: 200 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          18.0       1.7
          27.0       2.5
          29.0       1.8
          39.0       3.5
          41.0       3.8
          43.0       2.0
          45.0       1.6
          51.0       2.2
          55.0       6.0
          59.0       2.3
          60.0       3.9
          63.0       1.1
          65.0       7.6
          73.0       2.8
          77.0       3.5
          78.0       5.9
          79.0       2.7
          83.0       3.9
          89.0       1.1
          91.0     100.0
          92.0      41.0
          93.0       3.1
         101.0       9.7
         103.0       1.9
         104.0       5.3
         105.0      12.1
         106.0       1.4
         115.0       1.2
         117.0       3.6
         118.0       1.2
         119.0       1.3
         130.0      41.0
         131.0       5.5
         132.0       4.3
         133.0       2.0
         174.0       4.7
         192.0      23.8
         193.0       3.2
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C12 H16 O2 0.05 ml : 0.5 ml CDCl3
    6-phenylhexanoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11. B 7.248 C 7.17 to 7.14 D 2.588 E 2.317 F *1 1.65 G *1 1.63 J 1.367

         Hz     ppm     Int.
    

       2905.57   7.271    345
       2903.92   7.267    174
       2899.89   7.257    288
       2897.88   7.252    706
       2894.03   7.242    173
       2890.37   7.233    747
       2864.54   7.168    364
       2859.78   7.156   1000
       2857.95   7.152    903
       2852.09   7.137    772
       1042.58   2.609    484
       1035.07   2.590    703
       1027.20   2.571    551
        934.15   2.338    449
        926.64   2.319    834
        919.13   2.300    523
        672.77   1.684    135
        665.26   1.665    379
        662.88   1.659    272
        657.38   1.645    589
        655.37   1.640    497
        649.69   1.626    583
        647.49   1.621    641
        641.27   1.605    318
        639.62   1.601    396
        631.92   1.582    192
        559.76   1.401    155
        554.44   1.388    199
        551.88   1.381    341
        547.67   1.371    185
        544.55   1.363    485
        539.06   1.349    180
        536.49   1.343    238
        529.17   1.325     96
    

in CDCl3

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liquid film

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