537-40-6

甘油三亚油酸酯(537-40-6)质谱(MS)

分子式:C57H98O6

分子量: 879.38

InChI:InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-

InChIKey: HBOQXIRUPVQLKX-BBWANDEASA-N

Smiles:C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-5614          
1,2,3-propanetriyl tris(cis,cis-9,12-octadecadienoate)
C57H98O6            (Mass of molecular ion:    878)

   Source Temperature: 190 °C
   Sample Temperature: 240 °C
   Direct, 75 eV

      15.0       1.0
      17.0       1.0
      18.0       4.3
      26.0       3.8
      27.0      15.1
      28.0      12.0
      29.0      18.5
      31.0       1.3
      38.0       1.0
      39.0      13.9
      40.0       3.6
      41.0      52.9
      42.0      10.3
      43.0      35.1
      44.0       5.2
      45.0       3.3
      50.0       1.1
      51.0       2.3
      52.0       1.6
      53.0      11.0
      54.0      31.1
      55.0      84.0
      56.0      12.4
      57.0      25.2
      58.0       2.3
      59.0       1.5
      60.0       5.8
      61.0       1.1
      63.0       1.1
      65.0       5.6
      66.0       7.0
      67.0     100.0
      68.0      32.5
      69.0      44.9
      70.0       5.6
      71.0      10.2
      72.0       1.1
      73.0       5.2
      77.0      10.4
      78.0       5.7
      79.0      41.0
      80.0      27.0
      81.0      83.0
      82.0      38.6
      83.0      27.3
      84.0       6.6
      85.0       7.6
      87.0       1.8
      91.0      24.4
      92.0       8.8
      93.0      27.0
      94.0      15.8
      95.0      61.1
      96.0      30.5
      97.0      18.1
      98.0      11.4
      99.0       7.1
     100.0       1.5
     101.0       2.8
     103.0       1.5
     104.0       1.9
     105.0      20.4
     106.0       6.8
     107.0      17.1
     108.0      10.6
     109.0      31.1
     110.0      19.1
     111.0      10.0
     112.0       3.7
     113.0       3.9
     114.0       1.3
     115.0       3.4
     116.0       2.8
     117.0       8.3
     118.0       2.0
     119.0      10.5
     120.0       4.7
     121.0      17.1
     122.0       8.6
     123.0      21.5
     124.0      11.2
     125.0       5.7
     126.0       2.5
     127.0       4.8
     128.0       2.3
     129.0       7.5
     130.0       1.9
     131.0       9.1
     132.0       2.4
     133.0       9.3
     134.0       4.4
     135.0      15.9
     136.0      10.5
     137.0      13.1
     138.0       6.5
     139.0       3.3
     140.0       2.4
     141.0       2.4
     142.0       1.1
     143.0       4.0
     144.0       1.3
     145.0       5.3
     146.0       2.2
     147.0       8.9
     148.0       4.5
     149.0      13.4
     150.0       8.8
     151.0       8.9
     152.0       3.9
     153.0       5.0
     154.0       2.1
     155.0       4.2
     156.0       1.0
     157.0       2.6
     158.0       1.5
     159.0       4.9
     160.0       2.0
     161.0       7.1
     162.0       4.1
     163.0       9.9
     164.0       6.6
     165.0       6.6
     166.0       2.2
     167.0       2.8
     168.0       2.8
     169.0       2.2
     171.0       3.8
     172.0       1.0
     173.0       3.6
     174.0       1.3
     175.0       5.7
     176.0       3.1
     177.0       5.8
     178.0       3.9
     179.0       3.1
     180.0       1.7
     181.0       2.6
     182.0       2.2
     183.0       2.7
     185.0       3.2
     186.0       1.0
     187.0       4.0
     188.0       1.2
     189.0       5.3
     190.0       2.4
     191.0       4.2
     192.0       1.6
     193.0       2.5
     194.0       1.9
     195.0       2.6
     196.0       2.1
     197.0       1.6
     199.0       2.8
     200.0       1.0
     201.0       4.4
     202.0       1.2
     203.0       3.0
     204.0       1.5
     205.0       3.3
     206.0       2.4
     207.0       2.1
     208.0       1.1
     209.0       2.5
     210.0       1.7
     211.0       1.8
     213.0       2.7
     214.0       1.3
     215.0       3.0
     217.0       2.0
     218.0       2.6
     219.0       2.9
     220.0       2.8
     221.0       2.6
     222.0       1.4
     223.0       2.5
     225.0       1.4
     227.0       2.1
     228.0       1.5
     229.0       2.5
     230.0       1.1
     231.0       1.6
     232.0       3.5
     233.0       2.5
     234.0       4.7
     235.0       2.7
     236.0       1.1
     237.0       2.3
     238.0       1.1
     239.0       2.1
     241.0       2.4
     242.0       1.2
     243.0       2.6
     244.0       1.6
     245.0       3.3
     246.0       1.5
     247.0       2.0
     248.0       1.2
     249.0       1.2
     251.0       2.0
     253.0       2.2
     254.0       1.0
     255.0       2.7
     256.0       1.1
     257.0       1.7
     258.0       2.8
     259.0       5.2
     260.0      18.4
     261.0      12.7
     262.0      26.2
     263.0      18.7
     264.0       5.1
     265.0       2.7
     267.0       1.5
     269.0       1.2
     271.0       1.3
     273.0       1.4
     274.0       1.7
     275.0       1.9
     276.0       2.4
     277.0       4.2
     278.0       3.1
     279.0       7.4
     280.0      13.5
     281.0       4.2
     283.0       1.1
     285.0       1.3
     287.0       1.3
     288.0       1.5
     289.0       1.1
     291.0       1.3
     293.0       1.3
     299.0       1.1
     301.0       1.3
     303.0       1.0
     304.0       1.1
     305.0       1.5
     307.0       1.0
     311.0       1.3
     315.0       1.2
     316.0       1.5
     317.0       2.1
     318.0       2.2
     319.0       2.7
     320.0       1.4
     321.0       2.9
     323.0       1.3
     331.0       1.2
     333.0       3.1
     334.0       2.1
     335.0       4.8
     336.0       6.4
     337.0      16.0
     338.0       4.4
     339.0       5.8
     340.0       1.6
     341.0       1.1
     349.0       1.0
     351.0       3.3
     352.0       1.2
     353.0       2.0
     355.0       1.2
     359.0       1.1
     367.0       1.4
     369.0       1.2
     371.0       1.4
     379.0       1.4
     381.0       1.2
     382.0       1.3
     383.0       1.0
     384.0       1.0
     391.0       4.9
     392.0       1.7
     393.0       1.1
     394.0       1.4
     395.0       1.0
     396.0       2.5
     397.0       2.0
     405.0       1.1
     447.0       1.7
     448.0       1.0
     449.0       1.0
     461.0       1.2
     462.0       1.4
     463.0       1.5
     464.0       1.1
     487.0       1.0
     597.0       1.9
     598.0       4.1
     599.0       5.9
     600.0       2.6
     601.0       1.3
     615.0       1.2
     616.0       1.0
     878.0       1.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅₇ H₉₈ O₆	0.05 ml : 0.5 ml CDCl₃
1,2,3-propanetriyl tris(cis,cis-9,12-octadecadienoate)

    Assign.     Shift(ppm)

      A             5.35
      B             5.27
      C     *1      4.295
      D     *1      4.147
      E             2.769
      F             2.315
      G             2.049
      J             1.61
      K             1.36
      L             1.30
      M             0.889

     Hz     ppm     Int.

   2147.71   5.374    123
   2146.48   5.371    166
   2141.85   5.360    227
   2140.63   5.357    210
   2139.77   5.355    231
   2136.11   5.345    150
   2134.89   5.342    251
   2133.91   5.340    179
   2132.93   5.337    171
   1726.56   4.321     61
   1722.29   4.310     68
   1714.60   4.291     86
   1710.33   4.280     87
   1665.77   4.169     99
   1659.91   4.154    104
   1653.93   4.139     82
   1647.95   4.124     75
   1113.77   2.787    116
   1107.06   2.771    219
   1100.83   2.755    136
    933.96   2.337    122
    931.76   2.332    182
    929.32   2.326     99
    926.51   2.319    210
    924.32   2.313    300
    918.95   2.300    136
    916.63   2.294    191
    829.22   2.075    143
    822.39   2.058    341
    815.55   2.041    349
    808.84   2.024    146
    643.80   1.611    174
    522.58   1.308   1000
    372.56   0.933     40
    371.95   0.931     40
    371.22   0.929     41
    370.97   0.929     41
    362.55   0.908    312
    360.23   0.902    191
    355.71   0.891    800
    353.03   0.884    205
    348.75   0.873    341
    345.95   0.866    103
    342.29   0.857     59
    339.84   0.851     38
    338.38   0.847     36

in CDCl3