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638-25-5

辛酸戊酯(638-25-5)红外图谱(IR1)

产品名称:辛酸戊酯

CAS:638-25-5

分子式:C13H26O2

分子量: 214.34

InChI:InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3

InChIKey: GJWGZSBNFSBUPX-UHFFFAOYSA-N

Smiles:C(OCCCCC)(=O)CCCCCCC

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    Mass

    MS-NW-6362          
    pentyl octanoate
    C13H26O2            (Mass of molecular ion:    214)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          18.0       2.9
          27.0      11.9
          28.0       2.6
          29.0      21.0
          31.0       1.0
          39.0       7.0
          40.0       1.7
          41.0      33.0
          42.0      23.1
          43.0      57.9
          44.0       2.1
          45.0       1.6
          53.0       2.0
          54.0       1.5
          55.0      29.4
          56.0       4.6
          57.0      46.9
          58.0       2.4
          59.0       1.6
          60.0      18.3
          61.0      15.3
          67.0       3.2
          68.0       1.9
          69.0       9.4
          70.0     100.0
          71.0      19.3
          72.0       1.1
          73.0      16.7
          74.0       2.2
          82.0       1.9
          83.0       5.0
          84.0       4.2
          85.0       2.8
          87.0       6.9
          89.0       5.6
          97.0       2.7
          98.0       3.2
         101.0       9.4
         102.0       3.0
         103.0       2.8
         109.0       2.6
         115.0       5.9
         125.0       1.5
         127.0      49.7
         128.0       4.7
         129.0       1.0
         130.0       4.7
         143.0       2.0
         144.0       6.9
         145.0      65.7
         146.0       6.0
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C13 H26 O2 0.04 ml : 0.5 ml CDCl3
    pentyl octanoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.061 B 2.292 C 1.63 D 1.35 to 1.280 E 0.908 F 0.881

         Hz     ppm     Int.
    

       1629.64   4.078    479
       1622.92   4.061    928
       1616.09   4.044    453
        923.46   2.311    426
        916.02   2.293    649
        911.99   2.282     34
        911.62   2.282     34
        908.33   2.273    461
        663.33   1.660     95
        662.72   1.659     95
        661.38   1.655     93
        656.37   1.643    260
        655.27   1.640    245
        651.73   1.631    208
        649.54   1.626    363
        647.58   1.621    316
        645.26   1.615    194
        642.46   1.608    253
        640.38   1.603    197
        635.62   1.591     88
        632.93   1.584     57
        558.11   1.397     32
        554.69   1.388     44
        551.27   1.380     59
        546.88   1.369    103
        546.26   1.367    108
        542.24   1.357    203
        539.67   1.351    561
        538.21   1.347    277
        535.89   1.341    447
        534.18   1.337    375
        532.35   1.333    757
        529.17   1.325    454
        525.15   1.315    486
        521.85   1.306    577
        517.82   1.296    503
        516.11   1.292    584
        513.18   1.285    407
        511.60   1.281    426
        506.47   1.268    279
        499.02   1.249     55
        379.39   0.950     34
        375.61   0.940     49
        373.29   0.935     85
        371.83   0.931    100
        370.00   0.926    359
        367.55   0.920    202
        365.11   0.914    320
        362.92   0.909    983
        358.76   0.898    388
        355.83   0.891    428
        352.05   0.881   1000
        344.97   0.864    309
    

in CDCl3

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liquid film

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4880 A,200 M,liquid

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