60-33-3

亚油酸(60-33-3)Raman光谱

分子式:C18H32O2

分子量: 280.45

InChI:InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N

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

Mass

MS-NW-0623          
cis,cis-9,12-octadecadienoic acid
C18H32O2            (Mass of molecular ion:    280)

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

      18.0       1.2
      27.0      11.1
      28.0       2.5
      29.0      21.0
      31.0       1.1
      39.0      10.7
      40.0       1.9
      41.0      54.2
      42.0       5.2
      43.0      19.3
      45.0       3.8
      51.0       1.1
      53.0       9.1
      54.0      45.0
      55.0      59.6
      56.0       7.4
      57.0       9.5
      59.0       1.8
      60.0       6.0
      65.0       4.3
      66.0       6.7
      67.0     100.0
      68.0      60.3
      69.0      36.0
      70.0       6.0
      71.0       4.5
      73.0       5.5
      77.0       7.4
      78.0       2.6
      79.0      22.7
      80.0      17.7
      81.0      87.9
      82.0      73.1
      83.0      23.7
      84.0       5.8
      85.0       3.3
      87.0       2.3
      91.0       6.1
      92.0       1.4
      93.0      10.5
      94.0      11.7
      95.0      62.8
      96.0      54.8
      97.0      16.2
      98.0       5.0
      99.0       1.7
     101.0       2.7
     105.0       2.0
     106.0       1.2
     107.0       6.3
     108.0       9.0
     109.0      29.5
     110.0      32.2
     111.0       7.7
     112.0       1.8
     113.0       1.7
     114.0       1.7
     115.0       1.6
     119.0       1.6
     120.0       1.2
     121.0       5.9
     122.0       7.8
     123.0      14.1
     124.0      16.9
     125.0       3.5
     126.0       2.7
     127.0       2.6
     129.0       1.4
     131.0       1.1
     133.0       2.0
     134.0       1.0
     135.0       5.0
     136.0       6.9
     137.0       8.9
     138.0       8.8
     139.0       2.1
     140.0       3.5
     141.0       1.3
     147.0       1.3
     149.0       4.0
     150.0       5.9
     151.0       5.7
     152.0       3.8
     153.0       2.3
     154.0       3.2
     163.0       1.9
     164.0       3.0
     165.0       2.8
     166.0       1.9
     167.0       2.9
     168.0       4.0
     177.0       1.1
     178.0       1.5
     179.0       1.6
     180.0       1.2
     181.0       2.6
     182.0       5.0
     195.0       2.4
     196.0       3.7
     209.0       2.1
     210.0       2.2
     220.0       1.7
     223.0       1.7
     224.0       1.0
     262.0       1.2
     264.0       2.7
     280.0      35.5
     281.0       7.2
     282.0       1.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₈ H₃₂ O₂	0.04 ml : 0.5 ml CDCl₃
cis,cis-9,12-octadecadienoic acid

    Assign.     Shift(ppm)

      A            11.0
      B          5.58 to 5.12
      C             2.764
      D             2.33
      E             2.03
      F             1.63
      G          1.10 to 1.53
      J             0.90

     Hz     ppm     Int.

    485.50   5.421    136
    484.63   5.412    123
    482.75   5.391    171
    481.75   5.380    103
    479.00   5.349    422
    477.00   5.327    156
    476.13   5.317    152
    473.50   5.287    174
    247.88   2.768    134
    217.88   2.433     62
    216.75   2.421     67
    210.25   2.348    183
    202.63   2.263    151
    180.75   2.019    166
    146.38   1.635     70
    135.88   1.518     64
    118.63   1.325   1000
     87.00   0.972     75
     85.88   0.959     98
     85.13   0.951    112
     84.38   0.943     94
     82.38   0.920     92
     79.63   0.890    364
     76.75   0.857     72
     73.63   0.823     71
     72.88   0.814     73
     72.13   0.806     68

CCl4 solution