506-33-2

Brassidic acid(506-33-2) IR1

Molecular FormulaC22H42O2

Molecular Weight338.57

InChIInChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+

InChIKey DPUOLQHDNGRHBS-MDZDMXLPSA-N

SmilesC(O)(=O)CCCCCCCCCCC/C=C/CCCCCCCC

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¹HNMR

¹³CNMR

IR1

Brassidic acid(506-33-2) IR1

    Assign.     Shift(ppm)

      A            10.94
      B     *1      5.39
      C     *1      5.38
      D             2.33
      E          2.12 to 1.80
      F             1.63
      G           1.5 to 1.10
      J             0.88

Spectral Code: 1H NMR : 90 MHz in CDCl3

Brassidic acid(506-33-2) IR1

       ppm   Int.  Assign.

      180.59   443      1
      130.38   870      2
       34.19   322      3
       32.67   791      4
       31.98   409      5
       29.72   965      6
       29.66   978      7
                        8 *
       29.57  1000      9 *
                       10
       29.51   674     11
       29.39   665     12
       29.24   887     13
       29.15   465     14
       24.73   361     15
       22.74   409     16
       14.13   326     17

Spectral Code: 13C NMR : in CDCl3

Spectral Code: IR : KBr disc

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