Isopentyl isobutyrate(2050-01-3) IR1
Product NameIsopentyl isobutyrate
CAS2050-01-3
Molecular FormulaC9H18O2
Molecular Weight158.24
InChIInChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3
InChIKey VFTGLSWXJMRZNB-UHFFFAOYSA-N
SmilesC(OCCC(C)C)(=O)C(C)C
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MassMS-NW-5747 isopentyl isobutyrate C9H18O2 (Mass of molecular ion: 158)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.4 27.0 11.9 28.0 3.1 29.0 8.0 31.0 1.3 39.0 6.5 40.0 1.7 41.0 19.3 42.0 11.7 43.0 100.0 44.0 3.9 45.0 1.8 55.0 23.9 56.0 2.5 57.0 3.6 58.0 1.0 59.0 3.7 69.0 4.1 70.0 59.1 71.0 64.1 72.0 3.2 73.0 1.6 85.0 2.2 88.0 1.7 89.0 11.3 101.0 2.7 115.0 2.9
in CDCl3
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H18 O2 0.04 ml : 0.5 ml CDCl3 isopentyl isobutyrate 
Assign. Shift(ppm)
A 4.097 B 2.52 C 1.71 D 1.53 E 1.16 F 0.93
Hz ppm Int.373.63 4.172 132 366.81 4.096 225 360.38 4.024 129 233.56 2.608 48 228.38 2.551 33 226.50 2.530 64 221.56 2.474 32 219.63 2.453 59 212.81 2.377 32 147.13 1.643 37 145.31 1.623 73 143.81 1.606 65 141.31 1.578 44 140.69 1.571 40 138.69 1.549 137 135.44 1.513 31 133.25 1.488 98 132.19 1.476 186 126.25 1.410 34 124.94 1.396 35 112.06 1.252 65 108.19 1.209 470 107.31 1.199 1000 102.81 1.148 47 100.38 1.121 840 85.75 0.958 836 79.75 0.891 622
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
