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818-88-2

癸二酸單甲酯(818-88-2)質(zhì)譜(MS)

產(chǎn)品名稱:癸二酸單甲酯

CAS:818-88-2

分子式:C11H20O4

分子量: 216.27

InChI:InChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)

InChIKey: OSYQOBUUFRGFNG-UHFFFAOYSA-N

Smiles:C(OC)(=O)CCCCCCCCC(O)=O

  • 圖譜
    Mass

    MS-IW-0817          
    methyl hydrogen sebacate
    C11H20O4            (Mass of molecular ion:    216)
    

       Source Temperature: 200 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       4.5
          18.0       3.4
          27.0       3.4
          28.0       1.0
          29.0       5.9
          31.0       1.2
          39.0       3.8
          41.0      18.3
          42.0       4.5
          43.0      26.7
          44.0       1.5
          45.0       3.1
          53.0       1.9
          54.0       2.2
          55.0      51.7
          56.0       5.4
          57.0       5.2
          59.0      19.5
          60.0       1.1
          67.0       9.4
          68.0       4.3
          69.0      25.1
          70.0       5.0
          71.0       2.4
          73.0       6.7
          74.0      68.8
          75.0       4.7
          79.0       6.1
          80.0       4.6
          81.0      11.1
          82.0       5.2
          83.0      33.5
          84.0      50.3
          85.0       4.5
          87.0      24.8
          88.0       3.2
          91.0       1.3
          93.0       3.8
          94.0       4.2
          95.0       7.6
          96.0      10.7
          97.0      49.3
          98.0      74.3
          99.0       5.7
         100.0       1.0
         101.0       9.6
         102.0       1.0
         104.0       1.0
         106.0       1.5
         107.0       8.1
         109.0       3.2
         110.0       8.2
         111.0       9.9
         112.0       7.9
         113.0       2.2
         114.0       3.3
         115.0       8.7
         116.0       1.1
         119.0       1.8
         120.0       4.3
         121.0      14.7
         122.0       2.7
         123.0       2.9
         124.0      14.0
         125.0     100.0
         126.0       9.1
         127.0       2.2
         129.0       1.5
         130.0       1.5
         131.0       1.0
         137.0       3.2
         138.0      47.3
         139.0      22.0
         140.0       2.3
         142.0       3.5
         143.0       1.2
         144.0       6.4
         148.0       8.6
         149.0       5.9
         151.0       1.3
         154.0       1.3
         156.0       3.2
         157.0      48.9
         158.0       5.0
         165.0       1.5
         166.0      47.5
         167.0       8.1
         170.0       8.4
         171.0       2.8
         180.0       1.5
         185.0       1.8
         198.0       5.4
         199.0      58.3
         200.0       7.4
         231.0       1.6
    

400 MHz in CDCl3

  • 圖譜

    1H NMR 399.65 MHz
    C11 H20 O4 0.038 g : 0.5 ml CDCl3
    methyl hydrogen sebacate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.671 B *1 2.347 C *1 2.307 D 1.620 E 1.31

         Hz     ppm     Int.
    

       1467.35   3.672   1000
        945.69   2.367     90
        938.18   2.348    165
        929.75   2.327    154
        922.06   2.308    197
        914.55   2.289    133
        657.93   1.647     52
        650.97   1.629     91
        646.03   1.617     87
        644.01   1.612     85
        639.07   1.600     54
        523.12   1.309    363
    

in CDCl3

  • 圖譜

KBr disc

  • 圖譜

nujol mull

  • 圖譜

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