BETA-METHYLLEVULINIC ACID(6628-79-1) MS
Product NameBETA-METHYLLEVULINIC ACID
CAS6628-79-1
Molecular FormulaC6H10O3
Molecular Weight130.14
InChIInChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKey NFIWUVRBASXMGK-UHFFFAOYSA-N
SmilesC(O)(=O)CC(C)C(=O)C
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MassMS-IW-4090 3-methyl-4-oxovaleric acid C6H10O3 (Mass of molecular ion: 130)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 5.4 17.0 9.5 18.0 48.8 27.0 7.0 28.0 3.1 29.0 1.5 31.0 1.1 39.0 7.2 40.0 1.5 41.0 15.0 42.0 26.2 43.0 100.0 44.0 5.6 45.0 18.0 55.0 2.9 60.0 1.6 61.0 41.2 62.0 1.0 69.0 6.1 70.0 42.8 71.0 4.5 73.0 18.4 85.0 1.0 87.0 4.8 88.0 2.3 112.0 1.4 113.0 3.7 130.0 7.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H10 O3 0.038 g : 0.5 ml CDCl3 3-methyl-4-oxovaleric acid 
Assign. Shift(ppm)
A 10.8 B 2.998 C *1 2.809 D *1 2.351 E 2.224 F 1.179
Hz ppm Int.1209.27 3.026 28 1201.76 3.008 49 1195.53 2.992 52 1188.57 2.975 36 1136.18 2.843 57 1127.39 2.821 47 1118.96 2.800 67 1110.36 2.779 56 950.08 2.378 70 944.96 2.365 68 933.05 2.335 58 927.92 2.322 56 889.09 2.225 598 474.95 1.189 1000 467.62 1.171 972
in CDCl3
liquid film
