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5461-06-3

辛酸异丁酯(5461-06-3)质谱(MS)

产品名称:辛酸异丁酯

CAS:5461-06-3

分子式:C12H24O2

分子量: 200.32

InChI:InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChIKey: CFQRBRGFNFRMBD-UHFFFAOYSA-N

Smiles:C(OCC(C)C)(=O)CCCCCCC

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    Mass

    MS2015-05129CW      
    isobutyl octanoate
    C12H24O2            (Mass of molecular ion:    200)
    

       Source Temperature: 250 °C
       Sample Temperature: 250 °C
       Reservoir, 70 eV
    

          27.0       3.7
          29.0       7.6
          39.0       5.2
          40.0       1.1
          41.0      19.6
          42.0       3.8
          43.0      10.6
          53.0       1.2
          55.0       9.1
          56.0      50.2
          57.0      53.0
          58.0       2.3
          60.0      10.6
          61.0       2.6
          67.0       2.1
          69.0       2.6
          71.0       1.0
          73.0       7.8
          74.0       1.0
          82.0       1.2
          83.0       3.5
          84.0       3.1
          85.0       2.0
          86.0       1.0
          87.0       4.8
          89.0       2.4
          97.0       2.0
          98.0       2.1
         101.0       7.9
         103.0       1.2
         109.0       3.6
         115.0       3.1
         116.0       4.7
         125.0       1.3
         127.0     100.0
         128.0       7.7
         129.0       1.3
         144.0       8.4
         145.0      40.0
         146.0       3.9
         170.0       1.6
    

90 MHz in CDCl3

in CDCl3

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    1H NMR 89.56 MHz
    C12 H24 O2 0.04 ml : 0.5 ml CDCl3
    isobutyl octanoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.852 B 2.30 C 1.86 D 1.62 E 1.29 F 0.934 G 0.89

         Hz     ppm     Int.
    

        348.50   3.892    392
        341.94   3.818    428
        214.50   2.396     44
        213.56   2.385     44
        206.88   2.310    125
        199.25   2.225    110
        179.25   2.002     41
        172.38   1.925     52
        165.81   1.852     49
        159.13   1.777     40
        152.81   1.707     40
        148.75   1.661     31
        148.13   1.654     32
        147.81   1.651     32
        146.25   1.633     40
        145.38   1.624     40
        144.75   1.617     39
        144.56   1.615     39
        142.69   1.594     32
        140.19   1.566     31
        138.50   1.547     30
        126.38   1.412     32
        122.31   1.366     62
        115.88   1.294    329
        115.25   1.287    328
         86.63   0.968   1000
         84.50   0.944    108
         80.06   0.894    797
         79.00   0.883    327
         72.63   0.811     48
    

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in CDCl3

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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