Methacrolein(78-85-3) IR2
Product NameMethacrolein
CAS78-85-3
Molecular FormulaC4H6O
Molecular Weight70.09
InChIInChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3
InChIKey STNJBCKSHOAVAJ-UHFFFAOYSA-N
SmilesC(=O)C(C)=C
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MassMS-IW-5628 methacrylaldehyde C4H6O (Mass of molecular ion: 70)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 2.3 18.0 1.0 25.0 1.0 26.0 4.1 27.0 12.1 28.0 5.3 29.0 12.9 31.0 2.2 36.0 1.0 37.0 6.8 38.0 11.0 39.0 74.6 40.0 13.5 41.0 92.2 42.0 22.0 43.0 23.2 44.0 1.8 50.0 2.1 51.0 1.6 52.0 1.0 53.0 3.0 55.0 8.2 57.0 2.3 58.0 5.4 67.0 1.3 69.0 13.5 70.0 100.0 71.0 10.4 77.0 1.1 83.0 1.6 93.0 2.0 97.0 1.5 111.0 31.3 112.0 2.9 140.0 7.5
parameter in cyclohexane
400 MHz in CDCl3
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1H NMR 300 MHz C4 H6 O infinite dilution in cyclohexane methacrylaldehyde 
Parameter ppm Hz
D(A) 6.061 D(B) 5.756 D(C) 1.782 D(D) 9.479 J(A,B) 1.05 J(A,C) -1.45 J(A,D) 0.25 J(B,C) -1.05 J(B,D) 0.0 J(C,D) 0.0 DOUGLAS,A.W. & GOLDSTEIN,J.H. J.MOL.SPECTROSC. 16, 1 (1965)
Hz ppm Int.2843.74 9.479 735 1820.93 6.070 68 1819.58 6.065 195 1818.30 6.061 262 1817.09 6.057 199 1815.73 6.052 68 1727.84 5.759 245 1726.78 5.756 345 1725.85 5.753 248 535.87 1.786 712 534.59 1.782 1000 533.45 1.778 723
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1H NMR 399.65 MHz C4 H6 O 0.05 ml : 0.5 ml CDCl3 methacrylaldehyde Assign. Shift(ppm)
A 9.563 B 6.310 C 6.012 D 1.841
Hz ppm Int.3822.02 9.564 856 2524.72 6.318 111 2523.19 6.314 282 2521.97 6.311 342 2520.75 6.308 289 2519.23 6.304 123 2404.02 6.016 362 2402.95 6.013 477 2402.04 6.011 345 2400.97 6.008 147 748.44 1.873 22 747.38 1.871 23 746.92 1.869 23 745.85 1.867 23 745.09 1.865 25 737.00 1.845 1000 735.93 1.842 971 734.41 1.838 795
in CDCl3
CCl4 solution
liquid film
