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4224-62-8

6-氯己酸(4224-62-8)红外图谱(IR1)

产品名称:6-氯己酸

CAS:4224-62-8

分子式:C6H11ClO2

分子量: 150.6

InChI:InChI=1S/C6H11ClO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

InChIKey: XWWKSLXUVZVGSP-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCCl

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    Mass

    MS-IW-9547          
    6-chlorohexanoic acid
    C6H11ClO2           (Mass of molecular ion:    150)
    

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

          18.0       2.2
          26.0       1.3
          27.0      11.3
          28.0       6.6
          29.0       6.9
          31.0       1.4
          36.0       5.8
          38.0       2.5
          39.0      10.0
          40.0       2.5
          41.0      18.6
          42.0       9.2
          43.0       7.4
          45.0       8.0
          49.0       1.6
          51.0       1.3
          53.0       4.3
          54.0       4.6
          55.0      24.3
          56.0       1.9
          57.0       1.3
          59.0       1.8
          60.0     100.0
          61.0       3.5
          62.0       1.0
          63.0       1.7
          65.0       1.0
          67.0       3.5
          68.0       9.3
          69.0       6.4
          70.0       1.0
          71.0       1.3
          73.0      27.0
          74.0       1.4
          81.0       2.2
          87.0       6.6
          96.0       5.3
          97.0       1.8
         104.0       1.6
         114.0       1.4
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C6 H11 Cl O2 0.05 ml : 0.5 ml CDCl3
    6-chlorohexanoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.7 B 3.543 C 2.386 D 1.801 E 1.672 F 1.505

         Hz     ppm     Int.
    

       1422.84   3.561    567
       1416.24   3.544   1000
       1409.47   3.527    558
        961.07   2.405    446
        953.75   2.387    732
        949.17   2.376     52
        946.24   2.368    463
        733.95   1.837    130
        727.17   1.820    302
        724.24   1.813     95
        720.03   1.802    325
        716.18   1.793     80
        715.08   1.790     90
        712.15   1.782    338
        705.37   1.765    148
        683.58   1.711     97
        676.25   1.693    270
        673.50   1.686     93
        672.40   1.683     78
        668.37   1.673    320
        660.68   1.654    274
        653.17   1.635    135
        615.99   1.542    118
        615.07   1.540    121
        610.31   1.528    166
        607.56   1.521    270
        603.72   1.511    144
        600.42   1.503    349
        597.86   1.496    145
        595.11   1.490    120
        592.73   1.484    132
        591.44   1.480    150
        585.40   1.465     54
        584.30   1.463     55
    

in CDCl3

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liquid film

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