Isobutyl butyrate(539-90-2) IR2
Product NameIsobutyl butyrate
CAS539-90-2
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChIKey RGFNRWTWDWVHDD-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)CCC
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MassMS-NW-0907 isobutyl butyrate C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 11.9 28.0 2.4 29.0 11.5 31.0 1.3 39.0 7.5 40.0 1.2 41.0 24.2 42.0 3.4 43.0 48.0 44.0 1.6 55.0 2.7 56.0 35.8 57.0 19.5 60.0 5.4 70.0 1.5 71.0 100.0 72.0 4.7 73.0 4.2 88.0 3.0 89.0 12.1 101.0 4.9 114.0 1.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H16 O2 0.04 ml : 0.5 ml CDCl3 isobutyl butyrate 
Assign. Shift(ppm)
A 3.857 B 2.285 C 1.86 D 1.69 E 0.95 F 0.936
Hz ppm Int.348.94 3.897 368 342.38 3.823 398 213.56 2.385 67 212.50 2.373 73 205.56 2.296 154 198.88 2.221 124 198.13 2.213 128 179.44 2.004 41 172.63 1.928 53 167.19 1.867 44 166.06 1.855 51 160.56 1.793 52 159.50 1.781 84 158.38 1.769 30 153.88 1.719 50 152.88 1.708 119 151.81 1.696 62 145.88 1.629 79 145.13 1.621 70 144.63 1.615 93 139.31 1.556 30 137.94 1.541 64 93.06 1.040 111 92.38 1.032 199 86.69 0.968 1000 85.50 0.955 480 84.88 0.948 280 80.13 0.895 734 77.88 0.870 161 76.81 0.858 84
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
