Methyl isovalerate(556-24-1) MS
Product NameMethyl isovalerate
CAS556-24-1
Molecular FormulaC6H12O2
Molecular Weight116.16
InChIInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChIKey OQAGVSWESNCJJT-UHFFFAOYSA-N
SmilesC(OC)(=O)CC(C)C
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MassMS-NW-0796 methyl isovalerate C6H12O2 (Mass of molecular ion: 116)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 6.1 27.0 7.7 28.0 1.8 29.0 11.7 31.0 2.1 38.0 1.1 39.0 11.4 40.0 1.8 41.0 24.7 42.0 4.8 43.0 30.0 44.0 1.9 45.0 1.0 55.0 3.4 56.0 4.7 57.0 26.5 58.0 1.2 59.0 25.1 69.0 5.6 73.0 2.9 74.0 100.0 75.0 3.8 85.0 30.0 86.0 1.7 101.0 14.5 116.0 1.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H12 O2 0.04 ml : 0.5 ml CDCl3 methyl isovalerate 
Assign. Shift(ppm)
A 3.663 B 2.20 C 2.10 D 0.957
Hz ppm Int.329.75 3.682 25 328.06 3.664 1000 198.81 2.220 47 197.94 2.211 50 195.81 2.187 146 194.00 2.167 145 188.56 2.106 23 186.81 2.086 28 88.81 0.992 447 87.44 0.977 163 85.69 0.957 134 83.69 0.935 135 82.25 0.919 368
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
