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638-49-3

甲酸戊酯(638-49-3)红外图谱(IR2)

产品名称:甲酸戊酯

CAS:638-49-3

分子式:C6H12O2

分子量: 116.16

InChI:InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3

InChIKey: DIQMPQMYFZXDAX-UHFFFAOYSA-N

Smiles:C(OCCCCC)=O

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    Mass

    MS-NW-1034          
    pentyl formate
    C6H12O2             (Mass of molecular ion:    116)
    

       Source Temperature: 250 °C
       Sample Temperature: 130 °C
       Reservoir, 75 eV
    

          15.0       1.4
          18.0       2.8
          26.0       1.6
          27.0      17.7
          28.0       6.9
          29.0      26.4
          31.0      31.9
          32.0       1.2
          39.0      11.0
          40.0       2.2
          41.0      39.7
          42.0     100.0
          43.0      19.3
          44.0       2.1
          45.0       3.9
          47.0       8.2
          50.0       1.0
          51.0       1.2
          53.0       1.7
          54.0       1.3
          55.0      69.3
          56.0       5.6
          57.0       6.6
          59.0       2.2
          69.0       4.2
          70.0      70.3
          71.0       4.2
          73.0       3.3
          78.0       4.3
          87.0       5.4
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H12 O2 9.7 mol% in CDCl3
    pentyl formate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 0.91 B 1.55 to 1.14 C 1.67 D 4.16 E 8.05

         Hz     ppm     Int.
    

        721.19   8.053    747
        720.69   8.048    543
        379.69   4.240    272
        378.94   4.232    309
        376.31   4.202     45
        373.19   4.167    712
        372.44   4.159    678
        366.69   4.095    408
        365.88   4.086    381
        162.81   1.818     33
        159.44   1.781     50
        158.94   1.775     49
        156.31   1.746    138
        154.38   1.724    102
        154.06   1.721    103
        149.50   1.670    239
        145.19   1.622    119
        143.25   1.600    221
        139.19   1.555    109
        137.19   1.532    124
        135.94   1.518    115
        133.88   1.495    108
        132.88   1.484     95
        129.94   1.451    164
        126.19   1.409    554
        124.94   1.396    339
        124.38   1.389    356
        123.25   1.377    544
        121.81   1.361    385
        120.75   1.349    433
        119.19   1.331    509
        118.25   1.321    474
        115.69   1.292    294
        115.00   1.285    298
        113.19   1.264    167
        112.13   1.253    253
        107.06   1.196     53
        106.38   1.188     52
        105.44   1.178     44
        104.63   1.169     49
        103.31   1.154     34
        102.94   1.150     35
        101.69   1.136     39
        101.13   1.130     43
        100.00   1.117     37
         98.81   1.104     32
         97.94   1.094     33
         97.44   1.088     31
         95.94   1.072     31
         94.38   1.054     33
         93.50   1.044     34
         91.44   1.021     61
         88.13   0.985    346
         87.50   0.977    331
         81.81   0.914   1000
         78.94   0.882    204
         75.81   0.847    242
         74.44   0.832    159
         72.94   0.815     80
         71.88   0.803     76
    

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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