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12-羟基硬脂酸(106-14-9)质谱(MS)

产品名称:12-羟基硬脂酸

CAS:106-14-9

分子式:C18H36O3

分子量: 300.48

InChI:InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChIKey: ULQISTXYYBZJSJ-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCCCCCCC(O)CCCCCC


  • Mass

    MS-NW-0731          
    12-hydroxyoctadecanoic acid
    C18H36O3            (Mass of molecular ion:    300)
    

       Source Temperature: 180 °C
       Sample Temperature: 160 °C
       Direct, 75 eV
    

          17.0       1.3
          18.0       6.6
          26.0       2.0
          27.0      13.6
          28.0       5.4
          29.0      23.4
          31.0       3.0
          39.0       9.0
          40.0       2.3
          41.0      55.7
          42.0      10.2
          43.0      57.2
          44.0       3.2
          45.0       5.1
          53.0       4.7
          54.0      10.7
          55.0      94.9
          56.0      16.4
          57.0      27.8
          58.0       6.9
          59.0       4.6
          60.0      22.9
          61.0       5.4
          66.0       1.3
          67.0      22.5
          68.0      12.7
          69.0      46.3
          70.0      12.7
          71.0      17.2
          72.0       1.7
          73.0      30.7
          74.0       2.9
          77.0       1.2
          78.0       1.0
          79.0       5.2
          80.0       3.6
          81.0      24.3
          82.0      11.3
          83.0      28.4
          84.0      12.9
          85.0      12.3
          86.0       2.2
          87.0       6.8
          91.0       1.8
          93.0       3.4
          94.0       2.9
          95.0      30.2
          96.0      15.1
          97.0      43.8
          98.0      31.1
          99.0       4.4
         100.0       1.6
         101.0       4.6
         105.0       1.2
         107.0       2.2
         108.0       2.4
         109.0      10.5
         110.0       7.1
         111.0      15.6
         112.0      12.8
         113.0       6.4
         114.0      10.7
         115.0      12.2
         116.0       1.7
         119.0       1.3
         121.0       2.6
         122.0       1.4
         123.0       3.4
         124.0       4.6
         125.0       9.4
         126.0       3.4
         127.0       2.3
         128.0       3.0
         129.0      12.7
         130.0       1.4
         133.0       1.4
         134.0       1.2
         135.0       3.2
         137.0       4.2
         138.0       2.2
         139.0       2.6
         140.0       1.0
         141.0       1.5
         143.0       6.5
         144.0       1.0
         149.0       1.6
         150.0       1.5
         151.0       2.6
         152.0       2.5
         153.0       2.5
         157.0       1.8
         161.0       3.7
         165.0       1.1
         166.0       1.0
         167.0       1.3
         168.0       6.7
         169.0       5.5
         170.0       1.1
         171.0       1.3
         179.0       3.2
         180.0       1.2
         185.0       2.1
         186.0       8.8
         187.0       2.1
         197.0     100.0
         198.0      12.9
         199.0       2.3
         213.0       1.4
         215.0       5.0
         222.0       1.4
         241.0       1.6
         264.0       6.1
         265.0       1.4
         284.0       5.1
         285.0       1.0
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C18 H36 O3 0.039 g : 0.5 ml CDCl3
    12-hydroxyoctadecanoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.7 B 3.6 C 2.33 D 1.62 E 1.44 to 1.23 F 0.883

         Hz     ppm     Int.
    

        209.52   2.340    108
        202.43   2.261     82
        144.67   1.616     49
        139.62   1.559     50
        139.03   1.553     51
        138.43   1.546     51
        137.74   1.538     53
        137.40   1.535     53
        136.55   1.525     55
        136.12   1.520     51
        135.78   1.517     53
        134.16   1.498     64
        133.73   1.494     66
        121.77   1.360    294
        121.17   1.353    294
        114.67   1.281   1000
        112.79   1.260    979
         84.51   0.944     64
         84.17   0.940     64
         83.83   0.937     64
         83.40   0.932     63
         82.89   0.926     61
         82.20   0.918     59
         81.26   0.908     61
         79.21   0.885    176
    

in CDCl3



CCl4 solution



KBr disc



nujol mull





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