Crotononitrile (pract)(4786-20-3) IR2
Product NameCrotononitrile (pract)
CAS4786-20-3
Molecular FormulaC4H5N
Molecular Weight67.09
InChIInChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3
InChIKey NKKMVIVFRUYPLQ-UHFFFAOYSA-N
SmilesC(#N)C=CC
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MassMS-NW-0900 crotononitrile C4H5N (Mass of molecular ion: 67)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.6 18.0 1.0 25.0 1.3 26.0 5.0 27.0 18.6 28.0 7.4 32.0 1.1 32.5 1.8 36.0 2.1 37.0 14.8 38.0 18.3 39.0 43.0 40.0 25.2 41.0 100.0 42.0 2.8 50.0 1.6 51.0 4.1 52.0 10.3 62.0 1.7 63.0 4.3 64.0 9.8 65.0 3.1 66.0 17.9 67.0 53.8 68.0 2.7
parameter in TMS
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1H NMR 300 MHz C4 H5 N in TMS crotononitrile 
Parameter ppm Hz
D(A) 5.218 D(B) 6.533 D(C) 1.806 J(A,B) 16.0 J(A,C) -1.5 J(B,C) 6.7 REDDY,G.S. ET AL. J.AM.CHEM.SOC. 83, 1300 (1961)
Hz ppm Int.1978.14 6.594 75 1971.45 6.571 224 1964.76 6.549 228 1962.17 6.541 86 1958.02 6.527 83 1955.48 6.518 245 1948.79 6.496 245 1942.09 6.474 83 1575.48 5.252 101 1574.01 5.247 263 1572.53 5.242 263 1571.02 5.237 100 1559.51 5.198 92 1557.99 5.193 242 1556.52 5.188 243 1555.04 5.183 93 545.90 1.820 999 544.43 1.815 1000 539.21 1.797 993 537.74 1.792 988
in CDCl3
CCl4 solution
liquid film
