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Back ChemicalBook Home>CAS DataBase List>111-85-3More Spectrum> 1-Chlorooctane(111-85-3) IR1

1-Chlorooctane(111-85-3) IR1

Product Name1-Chlorooctane

CAS111-85-3

Molecular FormulaC8H17Cl

Molecular Weight148.67

InChIInChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3

InChIKey CNDHHGUSRIZDSL-UHFFFAOYSA-N

SmilesC(Cl)CCCCCCC


  • Mass

    MS-NW-0874          
    1-chlorooctane
    C8H17Cl             (Mass of molecular ion:    148)
    

       Source Temperature: 280 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          26.0       1.0
          27.0      18.9
          28.0       4.0
          29.0      25.1
          39.0      13.9
          40.0       2.3
          41.0      57.8
          42.0      19.4
          43.0      77.8
          44.0       2.5
          49.0       2.1
          51.0       1.1
          53.0       3.5
          54.0       2.5
          55.0      58.2
          56.0      23.4
          57.0      37.3
          58.0       1.6
          63.0       4.1
          65.0       1.3
          67.0       2.4
          68.0       2.6
          69.0      37.5
          70.0      21.0
          71.0      13.2
          77.0       2.2
          82.0       1.0
          83.0      17.0
          84.0       6.5
          85.0       2.0
          91.0     100.0
          92.0       4.5
          93.0      34.0
          94.0       1.4
          97.0       1.0
         105.0      10.0
         107.0       3.1
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C8 H17 Cl 0.04 ml : 0.5 ml CDCl3
    1-chlorooctane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.52 B 1.77 C 1.50 D 1.56 to 1.08 E 0.89

         Hz     ppm     Int.
    

        322.31   3.599    290
        315.75   3.526    792
        309.06   3.451    472
        167.06   1.866     56
        166.75   1.862     57
        166.44   1.859     59
        165.19   1.845     73
        164.69   1.839     72
        163.63   1.828     63
        163.25   1.823     63
        163.13   1.822     63
        162.38   1.814     63
        161.56   1.804     67
        158.63   1.772    121
        158.06   1.765    123
        155.31   1.735     72
        152.19   1.700    103
        150.69   1.683     89
        149.81   1.673     70
        147.31   1.645     44
        147.00   1.642     43
        146.31   1.634     50
        145.69   1.627     53
        145.19   1.622     50
        144.69   1.616     51
        142.94   1.597     36
        142.63   1.593     33
        141.56   1.581     37
        140.69   1.571     39
        140.13   1.565     41
        139.50   1.558     39
        139.13   1.554     40
        138.69   1.549     38
        137.56   1.536     57
        136.13   1.520     68
        134.63   1.504     80
        134.00   1.497     83
        133.38   1.490     81
        133.25   1.488     81
        131.94   1.474     85
        130.94   1.463     99
        129.81   1.450    106
        129.13   1.442    106
        128.63   1.437    103
        127.19   1.421    123
        126.81   1.416    122
        116.75   1.304   1000
        103.00   1.151     43
        102.63   1.146     40
        102.13   1.141     39
        101.19   1.130     37
        100.75   1.125     35
        100.44   1.122     32
         88.94   0.994     35
         84.44   0.943    158
         83.50   0.933    148
         82.19   0.918    138
         81.38   0.909    133
         79.25   0.885    583
         74.75   0.835     82
         73.13   0.817    116
         72.06   0.805     95
    

in CDCl3



liquid film



4880 A,200 M,liquid



1-Chlorooctane(111-85-3) IR1 Atlas of Related Products

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