ALPHA-CYANOCINNAMIC ACID ETHYL ESTER(2025-40-3) ¹³C NMR

Product NameALPHA-CYANOCINNAMIC ACID ETHYL ESTER

CAS 2025-40-3

Molecular FormulaC12H11NO2

Molecular Weight201.22

InChIInChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3

InChIKey KCDAMWRCUXGACP-UHFFFAOYSA-N

SmilesC(OCC)(=O)C(C#N)=CC1=CC=CC=C1

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Mass

MS-NW-4483          
ethyl alpha-cyanocinnamate
C12H11NO2           (Mass of molecular ion:    201)

   Source Temperature: 230 °C
   Sample Temperature: 170 °C
   Reservoir, 75 eV

      15.0       2.0
      18.0       1.4
      26.0       2.4
      27.0      18.9
      28.0       1.7
      29.0      47.1
      30.0       1.1
      37.0       1.0
      38.0       2.1
      39.0       5.8
      43.0       1.7
      45.0       3.5
      50.0      12.4
      51.0      32.5
      52.0       6.8
      61.0       1.5
      62.0       3.0
      63.0       5.2
      64.0       3.8
      74.0       5.6
      75.0      11.8
      76.0      10.1
      77.0      48.6
      78.0       9.7
      79.0       3.4
      87.0       1.3
      88.0       1.5
      89.0       2.4
      90.0       1.6
      91.0       3.6
      99.0       2.2
     100.0       4.9
     101.0      22.7
     102.0      49.8
     103.0       6.4
     105.0       2.6
     107.0      11.1
     115.0       2.8
     116.0       2.8
     117.0       2.4
     118.0       4.3
     127.0      16.4
     128.0      77.5
     129.0      39.3
     130.0       6.3
     135.0       8.5
     142.0       1.4
     144.0       2.0
     145.0       1.8
     146.0       9.4
     147.0       1.2
     154.0       3.7
     155.0       6.5
     156.0     100.0
     157.0      13.3
     158.0       1.5
     171.0       1.0
     172.0      64.7
     173.0      53.9
     174.0       6.4
     182.0       1.0
     183.0       2.9
     200.0      54.3
     201.0      99.2
     202.0      13.2
     203.0       1.4

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₁ N O₂	10.0 mol% in CDCl₃
ethyl alpha-cyanocinnamate

    Assign.     Shift(ppm)

      A             1.38
      B             4.36
      C             8.23
      D             7.97
      E          7.35 to 7.66

     Hz     ppm     Int.

    736.69   8.226    413
    719.13   8.030    134
    717.06   8.007    167
    713.88   7.971    138
    713.13   7.963    136
    712.25   7.953    141
    709.31   7.920    210
    679.00   7.582     58
    677.38   7.564     84
    674.69   7.534    449
    672.81   7.513    383
    669.50   7.476    202
    667.44   7.453    194
    402.19   4.491    127
    395.00   4.411    430
    387.88   4.331    453
    380.81   4.253    158
    131.19   1.465    470
    124.13   1.386   1000
    117.00   1.307    433

in CDCl3