METHYL 2-METHYLBUTYRATE)(53955-81-0) IR1
Product NameMETHYL 2-METHYLBUTYRATE)
CAS53955-81-0
Molecular FormulaC6H12O2
Molecular Weight116.15828
InChIInChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
InChIKey OCWLYWIFNDCWRZ-UHFFFAOYSA-N
SmilesC(OC)(=O)C(C)CC
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MassMS-NW-1204 methyl (+-)-2-methylbutyrate C6H12O2 (Mass of molecular ion: 116)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 16.5 18.0 1.8 26.0 2.9 27.0 18.9 28.0 9.2 29.0 50.2 30.0 1.3 31.0 2.6 32.0 1.0 39.0 11.6 40.0 1.6 41.0 52.8 42.0 3.5 43.0 3.6 45.0 1.8 53.0 1.8 55.0 7.4 56.0 17.8 57.0 100.0 58.0 4.8 59.0 19.1 60.0 1.1 61.0 1.6 69.0 7.9 73.0 1.9 74.0 6.5 85.0 31.4 86.0 1.7 87.0 7.1 88.0 94.3 89.0 4.4 101.0 24.0 102.0 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 (+-)-2-methylbutyrate 
Assign. Shift(ppm)
A 3.673 B 2.38 C 1.97 to 1.22 D 1.147 E 0.91
Hz ppm Int.328.94 3.673 1000 217.31 2.427 37 210.44 2.350 42 153.00 1.709 31 145.94 1.630 33 145.38 1.624 40 138.25 1.544 54 136.75 1.527 35 136.38 1.523 34 129.69 1.449 44 105.88 1.183 378 98.94 1.105 314 88.50 0.989 77 87.69 0.980 122 87.00 0.972 78 80.31 0.897 205 73.88 0.825 41 73.06 0.816 65 71.94 0.804 37
in CDCl3
CCl4 solution
Liquid film
4880 A,200 M,liquid
