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1120-28-1

花生酸甲酯(1120-28-1)核磁图(13CNMR)

产品名称:花生酸甲酯

CAS:1120-28-1

分子式:C21H42O2

分子量: 326.56

InChI:InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3

InChIKey: QGBRLVONZXHAKJ-UHFFFAOYSA-N

Smiles:C(OC)(=O)CCCCCCCCCCCCCCCCCCC

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    Mass

    MS-NW-2250          
    methyl icosanoate
    C21H42O2            (Mass of molecular ion:    326)
    

       Source Temperature: 280 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          14.0       1.2
          15.0       1.6
          17.0       2.7
          18.0      13.2
          27.0       2.7
          28.0       2.6
          29.0       7.1
          39.0       1.7
          41.0      15.9
          42.0       3.4
          43.0      25.7
          44.0       1.3
          54.0       1.3
          55.0      17.4
          56.0       4.1
          57.0      16.7
          58.0       1.0
          59.0       3.4
          67.0       2.4
          68.0       1.4
          69.0      11.4
          70.0       2.3
          71.0       7.0
          73.0       1.5
          74.0     100.0
          75.0      24.4
          76.0       1.3
          81.0       2.2
          82.0       1.1
          83.0       7.6
          84.0       3.3
          85.0       3.9
          87.0      68.2
          88.0       5.9
          91.0       1.2
          95.0       1.8
          97.0       5.7
          98.0       3.7
         101.0       5.1
         109.0       1.0
         111.0       2.8
         112.0       1.0
         115.0       2.1
         116.0       1.1
         125.0       1.6
         129.0       6.5
         130.0       1.7
         143.0      15.9
         144.0       1.8
         157.0       1.4
         171.0       1.2
         185.0       2.6
         199.0       2.9
         227.0       2.9
         241.0       1.9
         283.0       8.7
         284.0       1.9
         295.0       3.6
         297.0       2.0
         326.0      16.7
         327.0       4.0
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C21 H42 O2 0.050 g : 0.5 ml CDCl3
    methyl icosanoate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.664 B 2.301 C 1.62 D 1.28 to 1.320 E 1.26 F 0.880

         Hz     ppm     Int.
    

       1464.60   3.665    663
        927.00   2.320     74
        919.56   2.301    112
        911.87   2.282     82
        653.81   1.636     24
        646.61   1.618     34
        639.16   1.600     24
        512.94   1.284    179
        501.71   1.256   1000
        358.40   0.897     62
        351.81   0.881    209
        344.73   0.863     73
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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