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4165-96-2

3-苯基戊二酸(4165-96-2)红外图谱(IR2)

产品名称:3-苯基戊二酸

CAS:4165-96-2

分子式:C11H12O4

分子量: 208.21

InChI:InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

InChIKey: RZOKZOYSUCSPDF-UHFFFAOYSA-N

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

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    Mass

    MS-NW-6904          
    3-phenylglutaric acid
    C11H12O4            (Mass of molecular ion:    208)
    

       Source Temperature: 220 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          18.0       1.0
          27.0       5.0
          29.0       1.4
          31.0       1.1
          38.0       1.2
          39.0      11.5
          40.0       1.1
          41.0       4.7
          42.0       2.6
          43.0       6.0
          45.0       6.0
          50.0       5.6
          51.0      15.1
          52.0       3.8
          53.0       2.2
          54.0       1.1
          55.0       1.3
          56.0       1.1
          57.5       1.0
          58.0       1.3
          60.0       1.6
          62.0       1.5
          63.0       5.4
          64.0       1.2
          65.0       6.1
          74.0       2.3
          75.0       2.3
          76.0       2.8
          77.0      28.8
          78.0      23.5
          79.0      26.8
          80.0       2.0
          82.0      10.4
          89.0       2.8
          91.0      17.1
          92.0      25.3
          93.0       2.3
         102.0       4.6
         103.0      24.6
         104.0      49.6
         105.0      20.5
         106.0       2.9
         107.0      44.1
         108.0       3.7
         115.0      10.9
         116.0       4.3
         117.0      12.2
         118.0       4.1
         119.0       1.0
         120.0       1.2
         121.0       1.9
         131.0       7.9
         132.0       1.1
         133.0       7.4
         134.0      54.2
         135.0       6.0
         144.0       1.1
         145.0       1.2
         147.0       3.2
         148.0       1.9
         149.0       2.4
         161.0       1.2
         162.0     100.0
         163.0      11.4
         164.0       1.6
         185.0       1.4
         186.0       4.3
         190.0      27.1
         191.0       5.2
         208.0      12.1
         209.0       1.7
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C11 H12 O4 0.040 g : 0.5 ml DMSO-d6
    3-phenylglutaric acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12. B 7.27 C 7.19 D 3.429 E *1 2.642 F *1 2.525

         Hz     ppm     Int.
    

       2908.13   7.277    432
       2907.22   7.275    415
       2903.37   7.265   1000
       2898.61   7.253     61
       2877.91   7.202     58
       2873.52   7.191     75
       2869.30   7.180     86
       2866.56   7.173     39
       2864.17   7.167     54
       1069.33   2.676    126
       1062.92   2.660    127
       1053.39   2.636    223
       1046.98   2.620    206
       1020.42   2.554    221
       1011.81   2.532    212
       1004.67   2.514    134
       1002.84   2.510     38
        996.06   2.493    170
    

KBr disc

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nujol mull

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