4H-PYRAN-4-ONE(108-97-4) Raman
Product Name4H-PYRAN-4-ONE
CAS108-97-4
Molecular FormulaC5H4O2
Molecular Weight96.08
InChIInChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
InChIKey CVQUWLDCFXOXEN-UHFFFAOYSA-N
SmilesC1OC=CC(=O)C=1
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MassMS2016-05312CW 4-pyrone C5H4O2 (Mass of molecular ion: 96)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
13.0 1.3 14.0 6.1 25.0 1.9 26.0 6.8 27.0 1.2 29.0 5.7 37.0 3.6 38.0 3.9 39.0 9.7 40.0 5.9 41.0 9.9 42.0 31.7 43.0 1.7 44.0 2.1 45.0 1.9 46.0 2.1 49.0 1.8 50.0 2.6 53.0 5.9 54.0 1.5 68.0 28.2 69.0 50.9 70.0 37.5 71.0 2.1 96.0 100.0 97.0 7.7
in CDCl3
parameter in CDCl3
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1H NMR 300 MHz C5 H4 O2 ca 20 wt% in CDCl3 4-pyrone 
Parameter ppm Hz
D(A) 7.885 D(B) 6.375 J(A,A') 2.68 J(A,B) 5.96 J(A,B') 0.33 J(A',B) 0.33 J(A',B') 5.96 J(B,B') 1.05 BROWN,N.M.D. & BLADON,P. SPECTROCHIM.ACTA 21, 1277 (1965)
Hz ppm Int.2370.73 7.902 145 2368.67 7.896 974 2367.62 7.892 497 2367.11 7.890 489 2363.94 7.880 496 2363.43 7.878 506 2362.38 7.875 999 2360.32 7.868 150 1917.69 6.392 150 1915.64 6.385 1000 1914.60 6.382 504 1914.04 6.380 492 1910.91 6.370 488 1910.40 6.368 496 1909.33 6.364 974 1907.29 6.358 145
in CDCl3
KBr disc
liquid film
