ISOAMYL HEXANOATE(2198-61-0) IR2
Product NameISOAMYL HEXANOATE
CAS2198-61-0
Molecular FormulaC11H22O2
Molecular Weight186.29
InChIInChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
InChIKey XVSZRAWFCDHCBP-UHFFFAOYSA-N
SmilesC(OCCC(C)C)(=O)CCCCC
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MassMS-NW-8472 isopentyl hexanoate C11H22O2 (Mass of molecular ion: 186)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
27.0 8.3 28.0 3.4 29.0 12.8 39.0 4.9 41.0 18.9 42.0 13.9 43.0 73.0 44.0 2.7 45.0 1.9 53.0 1.2 54.0 1.0 55.0 31.7 56.0 3.5 57.0 3.0 60.0 5.3 61.0 1.6 69.0 6.0 70.0 100.0 71.0 45.9 72.0 2.6 73.0 4.5 85.0 1.6 87.0 3.3 89.0 1.2 99.0 43.8 100.0 3.2 113.0 2.2 115.0 1.4 116.0 1.3 117.0 10.1 143.0 2.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H22 O2 0.04 ml : 0.5 ml CDCl3 isopentyl hexanoate 
Assign. Shift(ppm)
A 4.099 B 2.28 C 1.62 D 1.55 E 1.31 F 0.924 G 0.90
Hz ppm Int.373.75 4.174 162 367.00 4.098 273 360.44 4.025 155 212.69 2.375 59 211.56 2.363 60 204.94 2.289 160 197.81 2.209 113 197.25 2.203 127 153.38 1.713 75 152.50 1.703 83 151.81 1.696 75 149.13 1.666 45 146.56 1.637 92 144.88 1.618 137 143.44 1.602 111 141.94 1.585 70 140.75 1.572 82 139.94 1.563 84 138.31 1.545 200 135.00 1.508 49 134.69 1.504 49 132.75 1.483 87 131.69 1.471 147 127.50 1.424 44 125.75 1.405 77 124.38 1.389 88 122.69 1.370 170 119.94 1.340 133 118.56 1.324 134 117.25 1.310 119 117.13 1.308 119 115.63 1.292 165 112.88 1.261 94 112.56 1.257 92 108.69 1.214 68 87.56 0.978 108 85.50 0.955 1000 79.63 0.890 839 75.50 0.844 56 74.19 0.829 85 72.81 0.813 64
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
