ISOBUTYRIC ACID N-PROPYL ESTER(644-49-5) MS
Product NameISOBUTYRIC ACID N-PROPYL ESTER
CAS644-49-5
Molecular FormulaC7H14O2
Molecular Weight130.18
InChIInChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
InChIKey AZFUASHXSOTBNU-UHFFFAOYSA-N
SmilesC(OCCC)(=O)C(C)C
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MassMS-NW-0768 propyl isobutyrate C7H14O2 (Mass of molecular ion: 130)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 2.7 26.0 1.1 27.0 13.6 28.0 2.4 29.0 2.0 31.0 2.7 39.0 6.3 40.0 1.4 41.0 21.6 42.0 13.3 43.0 100.0 44.0 3.3 57.0 1.3 59.0 4.0 71.0 60.4 72.0 2.7 73.0 3.4 88.0 2.1 89.0 45.9 90.0 2.1 101.0 3.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H14 O2 0.04 ml : 0.5 ml CDCl3 propyl isobutyrate 
Assign. Shift(ppm)
A 4.025 B 2.529 C 1.646 D 1.169 E 0.950
Hz ppm Int.367.38 4.103 166 360.75 4.029 350 354.19 3.955 188 234.75 2.622 50 227.88 2.545 60 220.75 2.465 60 214.00 2.390 35 158.31 1.768 54 151.94 1.697 77 151.25 1.689 73 150.69 1.683 53 145.50 1.625 60 144.31 1.612 105 143.38 1.601 35 137.69 1.538 73 137.00 1.530 39 108.00 1.206 1000 105.69 1.181 40 104.06 1.162 30 103.56 1.157 36 101.06 1.129 815 98.69 1.102 37 92.25 1.031 93 91.56 1.023 186 90.94 1.016 133 84.69 0.946 386 83.88 0.937 210 77.75 0.869 60 76.88 0.859 116 75.88 0.848 67
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
