106-14-9

12-羥基硬脂酸(106-14-9)質(zhì)譜(MS)

產(chǎn)品名稱:12-羥基硬脂酸

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

    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