Isobutyl acetate(110-19-0) MS
Product NameIsobutyl acetate
CAS110-19-0
Molecular FormulaC6H12O2
Molecular Weight116.16
InChIInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChIKey GJRQTCIYDGXPES-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)C
-
MassMS-NW-0012 isobutyl acetate C6H12O2 (Mass of molecular ion: 116)
Source Temperature: 200 °C Sample Temperature: 65 °C Reservoir, 75 eV
15.0 3.2 18.0 3.2 27.0 3.7 28.0 1.2 29.0 3.9 31.0 1.2 39.0 3.8 41.0 11.2 42.0 1.6 43.0 100.0 44.0 2.4 55.0 2.7 56.0 34.6 57.0 3.6 61.0 3.4 71.0 4.1 73.0 17.8 74.0 1.9 86.0 2.2
90 MHz in CDCl3
-
1H NMR 89.56 MHz C6 H12 O2 10.0 mol% in CDCl3 isobutyl acetate 
Assign. Shift(ppm)
A 0.94 B 1.93 C 2.054 D 3.849
Hz ppm Int.348.13 3.888 275 341.50 3.814 294 186.06 2.078 26 183.69 2.052 1000 180.25 2.013 23 179.50 2.005 36 172.63 1.928 40 166.06 1.855 37 86.81 0.970 721 80.31 0.897 557
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
