Isobutyl isobutyrate(97-85-8) 13C NMR
Product NameIsobutyl isobutyrate
CAS97-85-8
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChIKey RXGUIWHIADMCFC-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)C(C)C
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MassMS-NW-0905 isobutyl isobutyrate C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 290 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.1 26.0 1.0 27.0 14.6 28.0 3.6 29.0 18.0 31.0 1.6 39.0 9.1 40.0 1.8 41.0 36.0 42.0 6.2 43.0 89.3 44.0 3.0 55.0 3.3 56.0 45.2 57.0 36.8 58.0 1.6 70.0 2.4 71.0 100.0 72.0 4.6 73.0 3.8 88.0 1.8 89.0 19.8 101.0 5.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H16 O2 0.04 ml : 0.5 ml CDCl3 isobutyl isobutyrate 
Assign. Shift(ppm)
A 3.852 B 2.56 C 1.92 D 1.177 E 0.938
Hz ppm Int.348.50 3.892 405 341.94 3.818 441 243.06 2.714 23 235.94 2.635 50 229.88 2.567 28 229.06 2.558 60 222.75 2.488 29 221.94 2.479 60 215.19 2.403 33 180.13 2.012 36 173.25 1.935 46 166.63 1.861 43 160.06 1.788 28 108.56 1.213 1000 104.19 1.164 27 101.69 1.136 809 86.94 0.971 869 80.31 0.897 649
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
