ACETIC ACID 1-CYANO-2-PROPENYL ESTER(15667-63-7) MS
Product NameACETIC ACID 1-CYANO-2-PROPENYL ESTER
CAS15667-63-7
Molecular FormulaC6H7NO2
Molecular Weight125.13
InChIInChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3
InChIKey MEHLEOUIWVWVBF-UHFFFAOYSA-N
SmilesC(#N)C(OC(C)=O)C=C
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MassMS-IW-4022 1-cyanoallyl acetate C6H7NO2 (Mass of molecular ion: 125)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 5.8 26.0 1.5 27.0 4.6 28.0 5.5 37.0 2.6 38.0 4.7 39.0 14.5 40.0 4.2 42.0 3.7 43.0 100.0 44.0 4.6 54.0 4.2 55.0 13.6 56.0 2.7 57.0 1.3 61.0 1.8 64.0 3.7 65.0 5.1 66.0 21.6 67.0 1.2 82.0 1.4 83.0 49.4 84.0 2.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H7 N O2 0.05 ml : 0.5 ml CDCl3 1-cyanoallyl acetate 
Assign. Shift(ppm)
A 5.915 B 5.860 C 5.727 D 5.557 E 2.162 J(A,B)=5.6HZ J(A,C)=16.6HZ J(A,D)=10.1HZ
Hz ppm Int.2382.69 5.962 69 2377.08 5.948 92 2372.56 5.937 75 2367.07 5.923 117 2365.72 5.920 96 2360.23 5.906 146 2355.96 5.896 82 2350.46 5.882 181 2345.09 5.868 180 2344.24 5.866 239 2343.02 5.863 133 2339.60 5.855 67 2338.62 5.852 160 2337.40 5.849 103 2295.78 5.745 164 2295.29 5.744 172 2294.43 5.742 216 2278.81 5.703 152 2277.71 5.700 170 2226.07 5.571 152 2225.59 5.569 158 2224.73 5.567 200 2215.82 5.545 178 2214.84 5.542 202 864.26 2.163 1000
in CDCl3
liquid film
