ethyl sorbate(5941-48-0) ¹³C NMR

Product Nameethyl sorbate

CAS 5941-48-0

Molecular FormulaC8H12O2

Molecular Weight140.17968

InChIInChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

InChIKey OZZYKXXGCOLLLO-TWTPFVCWSA-N

SmilesC(OCC)(=O)/C=C/C=C/C

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Mass

MS-NW-1108          
ethyl trans,trans-2,4-hexadienoate
C8H12O2             (Mass of molecular ion:    140)

   Source Temperature: 240 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       2.0
      18.0       1.6
      26.0       2.5
      27.0      15.8
      28.0       5.4
      29.0      19.5
      31.0       1.0
      32.0       1.2
      38.0       3.4
      39.0      33.1
      40.0       7.9
      41.0      47.1
      42.0       2.2
      43.0       9.0
      45.0       2.3
      50.0       1.6
      51.0       3.9
      52.0       2.3
      53.0       2.8
      54.0       1.4
      55.0       4.9
      56.0       1.2
      58.0       1.3
      62.0       1.1
      63.0       2.6
      65.0      13.5
      66.0      20.2
      67.0      94.3
      68.0       9.1
      69.0       4.0
      70.0       1.1
      79.0       1.1
      81.0       3.1
      83.0       4.4
      84.0       4.2
      93.0       1.7
      94.0       3.4
      95.0     100.0
      96.0       8.0
      97.0      69.1
      98.0       4.1
     111.0       8.4
     112.0      11.1
     125.0      31.6
     126.0       2.6
     140.0      47.8
     141.0       4.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₂ O₂	0.04 ml : 0.5 ml CDCl₃
ethyl trans,trans-2,4-hexadienoate

    Assign.     Shift(ppm)

      A             7.25
      B          6.38 to 5.97
      C             5.772
      D             4.191
      E             1.850
      F             1.289

     Hz     ppm     Int.

    652.69   7.288     85
    556.06   6.209    210
    555.00   6.197    111
    550.75   6.150    103
    549.81   6.140    170
    547.81   6.117    182
    524.25   5.854    118
    523.69   5.848    147
    508.81   5.682    128
    508.31   5.676    105
    386.50   4.316    112
    379.19   4.234    399
    372.06   4.155    419
    365.06   4.077    137
    168.38   1.881    303
    165.75   1.851    178
    163.63   1.828    326
    163.25   1.823    333
    122.44   1.368    446
    115.38   1.289   1000
    108.19   1.209    396

in CDCl3

CCl4 solution

liquid film

4880 A,150M,liquid

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