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Back ChemicalBook Home>CAS DataBase List>105-79-3More Spectrum> Isobutyl hexanoate(105-79-3) MS

Isobutyl hexanoate(105-79-3) MS

Product NameIsobutyl hexanoate

CAS105-79-3

Molecular FormulaC10H20O2

Molecular Weight172.26

InChIInChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3

InChIKey UXUPPWPIGVTVQI-UHFFFAOYSA-N

SmilesC(OCC(C)C)(=O)CCCCC


  • Mass

    MS-NW-0906          
    isobutyl hexanoate
    C10H20O2            (Mass of molecular ion:    172)
    

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

          27.0      14.3
          28.0       4.9
          29.0      26.4
          31.0       1.8
          39.0       9.9
          40.0       1.9
          41.0      36.5
          42.0       7.4
          43.0      54.1
          44.0       1.9
          45.0       1.4
          53.0       1.2
          55.0       9.5
          56.0      77.0
          57.0      48.1
          58.0       2.1
          60.0      19.5
          61.0       3.9
          69.0       2.8
          70.0       2.5
          71.0      29.3
          72.0       1.7
          73.0      11.1
          74.0       1.5
          86.0       1.2
          87.0       6.2
          89.0       1.4
          99.0     100.0
         100.0       6.8
         101.0       1.0
         116.0       5.8
         117.0      23.7
         118.0       1.7
         129.0       1.6
         142.0       1.2
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C10 H20 O2 0.040 ml : 0.5 ml CDCl3
    isobutyl hexanoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.853 B 2.30 C 1.86 D 1.63 E 1.42 to 1.19 F 0.932 G 0.89

         Hz     ppm     Int.
    

        348.56   3.892    359
        342.00   3.819    391
        214.56   2.396     47
        213.56   2.385     48
        207.00   2.312    134
        199.75   2.231    102
        199.31   2.226    108
        179.31   2.003     40
        172.50   1.927     48
        165.94   1.853     46
        159.31   1.779     34
        153.94   1.719     73
        152.88   1.708     48
        148.75   1.661     30
        147.63   1.649     42
        146.38   1.635     46
        145.19   1.622     42
        144.88   1.618     41
        140.88   1.574     33
        139.75   1.561     40
        138.81   1.550     32
        138.25   1.544     32
        137.88   1.540     31
        123.19   1.376    129
        120.44   1.345     99
        119.13   1.331     94
        116.13   1.297    117
        114.00   1.273     64
        113.31   1.266     64
        113.06   1.263     64
        110.44   1.234     36
        109.31   1.221     50
         89.19   0.996     30
         86.63   0.968   1000
         80.13   0.895    890
         74.38   0.831     63
         72.94   0.815     45
    

in CDCl3



CCl4 solution



liquid film



4880 A,200 M,liquid



Isobutyl hexanoate(105-79-3) MS Atlas of Related Products

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