3-Hydroxy-2-methyl-4H-pyran-4-one(118-71-8) MS
Product Name3-Hydroxy-2-methyl-4H-pyran-4-one
CAS118-71-8
Molecular FormulaC6H6O3
Molecular Weight126.11
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
InChIKey XPCTZQVDEJYUGT-UHFFFAOYSA-N
SmilesC1(C)OC=CC(=O)C=1O
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MassMS-NW-1265 3-hydroxy-2-methyl-4-pyrone C6H6O3 (Mass of molecular ion: 126)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 2.7 15.0 8.3 25.0 1.4 26.0 9.4 27.0 10.3 28.0 4.5 29.0 7.5 37.0 1.2 38.0 1.5 39.0 2.9 41.0 2.3 42.0 6.8 43.0 34.8 44.0 5.0 51.0 1.7 52.0 6.4 53.0 5.5 54.0 5.6 55.0 26.1 56.0 5.8 57.0 2.0 69.0 6.6 70.0 3.2 71.0 44.4 72.0 2.0 80.0 2.2 97.0 13.8 98.0 2.5 111.0 1.9 125.0 1.1 126.0 100.0 127.0 7.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H6 O3 0.044 g : 0.5 ml CDCl3 3-hydroxy-2-methyl-4-pyrone 
Assign. Shift(ppm)
A 7.721 B 7.4 C 6.441 D 2.377
Hz ppm Int.694.38 7.754 163 688.88 7.692 178 579.44 6.470 200 573.88 6.408 174 212.88 2.377 1000
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
