Isobutyl propionate(540-42-1) IR2
Product NameIsobutyl propionate
CAS540-42-1
Molecular FormulaC7H14O2
Molecular Weight130.18
InChIInChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
InChIKey FZXRXKLUIMKDEL-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)CC
-
MassMS-NW-0898 isobutyl propionate C7H14O2 (Mass of molecular ion: 130)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.0 27.0 7.6 28.0 3.0 29.0 28.1 31.0 2.0 39.0 4.0 41.0 12.2 42.0 1.2 43.0 3.8 55.0 2.2 56.0 27.8 57.0 100.0 58.0 3.5 71.0 2.9 73.0 2.4 74.0 1.4 75.0 7.0 87.0 8.6
90 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H14 O2 10.5 mol% in CDCl3 isobutyl propionate 
Assign. Shift(ppm)
A 0.937 B 1.151 C 1.91 D 2.327 E 3.860
Hz ppm Int.349.13 3.899 389 342.50 3.825 421 221.00 2.468 44 220.25 2.460 47 212.94 2.378 196 205.31 2.293 228 198.38 2.216 71 197.69 2.208 71 179.69 2.007 45 172.88 1.931 57 166.25 1.857 53 159.63 1.783 33 110.13 1.230 285 102.81 1.148 668 102.31 1.143 399 95.00 1.061 210 94.44 1.055 118 86.88 0.971 1000 83.25 0.930 41 80.31 0.897 785
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
