Levulinic acid(123-76-2) MS
Product NameLevulinic acid
CAS123-76-2
Molecular FormulaC5H8O3
Molecular Weight116.12
InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey JOOXCMJARBKPKM-UHFFFAOYSA-N
SmilesC(O)(=O)CCC(=O)C
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MassMS-NW-0460 4-oxovaleric acid C5H8O3 (Mass of molecular ion: 116)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.0 15.0 5.9 18.0 2.9 26.0 1.9 27.0 7.8 28.0 4.5 29.0 7.9 31.0 1.0 39.0 1.5 41.0 1.2 42.0 4.6 43.0 100.0 44.0 2.6 45.0 6.5 55.0 9.2 56.0 27.9 57.0 1.9 61.0 1.4 71.0 2.1 73.0 5.9 74.0 1.6 98.0 1.5 99.0 2.2 101.0 3.1 116.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H8 O3 0.05 ml : 0.5 ml CDCl3 4-oxovaleric acid 
Assign. Shift(ppm)
A 10.4 B 2.773 C 2.613 D 2.205
Hz ppm Int.1114.65 2.790 168 1108.40 2.774 318 1101.68 2.757 237 1051.33 2.631 332 1045.68 2.617 258 1044.62 2.614 425 1038.36 2.599 202 881.35 2.206 1000
in CDCl3
liquid film
