Methyl vinyl ketone(78-94-4) MS
Product NameMethyl vinyl ketone
CAS78-94-4
Molecular FormulaC4H6O
Molecular Weight70.09
InChIInChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
InChIKey FUSUHKVFWTUUBE-UHFFFAOYSA-N
SmilesCC(=O)C=C
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MassMS-IW-3441 3-buten-2-one C4H6O (Mass of molecular ion: 70)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
14.0 2.6 15.0 10.2 25.0 1.6 26.0 8.5 27.0 49.8 28.0 2.5 29.0 1.5 37.0 3.0 38.0 3.3 39.0 6.6 40.0 1.3 41.0 5.7 42.0 12.4 43.0 83.2 44.0 2.6 49.0 1.8 50.0 3.6 51.0 1.9 53.0 2.6 55.0 100.0 56.0 4.6 69.0 1.2 70.0 57.8 71.0 2.8 97.0 4.5 140.0 1.5
90 MHz in CDCl3
parameter neat
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1H NMR 89.56 MHz C4 H6 O 0.04 ml : 0.5 ml CDCl3 3-buten-2-one 
Assign. Shift(ppm)
A 6.298 B 6.211 C 5.908 D 2.286 J(A,B)=17.4HZ. J(A,C)=8.6HZ. J(B,C)=3.3HZ.
Hz ppm Int.567.56 6.338 82 560.81 6.262 124 559.00 6.242 166 557.44 6.225 195 543.38 6.068 37 534.13 5.964 131 530.81 5.927 77 525.56 5.869 77 522.25 5.832 71 204.75 2.287 1000
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1H NMR 300 MHz C4 H6 O neat 3-buten-2-one Parameter ppm Hz
D(A) 5.90 D(B) 6.27 D(C) 6.30 J(A,B) 1.27 J(A,C) 10.70 J(B,C) 18.70 D(D) 2.25 KOSSANYI,J. BULL.SOC.CHIM.FR. 1965, 704
Hz ppm Int.1909.59 6.365 14 1890.90 6.303 142 1886.32 6.288 149 1882.88 6.276 226 1882.38 6.275 225 1867.71 6.226 18 1775.74 5.919 93 1771.77 5.906 84 1767.80 5.893 78 1763.78 5.879 76 675.01 2.250 1000
in CDCl3
CCl4 solution
liquid film
