ALPHA-CYANOCINNAMIC ACID ETHYL ESTER(2025-40-3) IR1
Product NameALPHA-CYANOCINNAMIC ACID ETHYL ESTER
CAS2025-40-3
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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MassMS-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
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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
KBr disc
nujol mull
4880 A,200 M,powder
