Butyl isobutyrate(97-87-0) IR2
Product NameButyl isobutyrate
CAS97-87-0
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
InChIKey JSLCOZYBKYHZNL-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)C(C)C
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MassMS-NW-0910 butyl isobutyrate C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.5 27.0 18.6 28.0 6.6 29.0 26.5 31.0 2.2 39.0 10.4 40.0 2.0 41.0 49.0 42.0 8.1 43.0 100.0 44.0 3.4 45.0 1.1 55.0 8.2 56.0 47.7 57.0 43.9 58.0 1.8 59.0 1.0 70.0 1.4 71.0 95.5 72.0 4.6 73.0 4.9 88.0 3.0 89.0 61.5 90.0 2.8 101.0 4.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H16 O2 0.04 ml : 0.5 ml CDCl3 butyl isobutyrate 
Assign. Shift(ppm)
A 4.070 B 2.511 C 1.57 D 1.38 E 1.166 F 0.95
Hz ppm Int.371.00 4.143 93 364.56 4.071 242 358.19 4.000 121 234.13 2.615 47 227.19 2.537 65 220.06 2.458 59 213.31 2.382 34 151.88 1.696 30 145.50 1.625 58 145.19 1.622 58 143.13 1.599 46 139.56 1.559 67 139.00 1.553 69 137.50 1.536 64 133.75 1.494 74 129.56 1.447 39 128.00 1.430 56 126.25 1.410 50 122.44 1.368 60 119.44 1.334 52 116.06 1.296 30 113.06 1.263 45 107.63 1.202 1000 100.69 1.125 836 91.31 1.020 140 90.63 1.012 141 84.00 0.938 307 82.50 0.922 87 77.81 0.869 42 76.44 0.854 56 74.44 0.832 33
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
