Isobutyl hexanoate(105-79-3) 13C NMR
Product NameIsobutyl hexanoate
CAS105-79-3
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKey UXUPPWPIGVTVQI-UHFFFAOYSA-N
SmilesC(OCC(C)C)(=O)CCCCC
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MassMS-NW-0906 isobutyl hexanoate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 14.3 28.0 4.9 29.0 26.4 31.0 1.8 39.0 9.9 40.0 1.9 41.0 36.5 42.0 7.4 43.0 54.1 44.0 1.9 45.0 1.4 53.0 1.2 55.0 9.5 56.0 77.0 57.0 48.1 58.0 2.1 60.0 19.5 61.0 3.9 69.0 2.8 70.0 2.5 71.0 29.3 72.0 1.7 73.0 11.1 74.0 1.5 86.0 1.2 87.0 6.2 89.0 1.4 99.0 100.0 100.0 6.8 101.0 1.0 116.0 5.8 117.0 23.7 118.0 1.7 129.0 1.6 142.0 1.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H20 O2 0.040 ml : 0.5 ml CDCl3 isobutyl hexanoate 
Assign. Shift(ppm)
A 3.853 B 2.30 C 1.86 D 1.63 E 1.42 to 1.19 F 0.932 G 0.89
Hz ppm Int.348.56 3.892 359 342.00 3.819 391 214.56 2.396 47 213.56 2.385 48 207.00 2.312 134 199.75 2.231 102 199.31 2.226 108 179.31 2.003 40 172.50 1.927 48 165.94 1.853 46 159.31 1.779 34 153.94 1.719 73 152.88 1.708 48 148.75 1.661 30 147.63 1.649 42 146.38 1.635 46 145.19 1.622 42 144.88 1.618 41 140.88 1.574 33 139.75 1.561 40 138.81 1.550 32 138.25 1.544 32 137.88 1.540 31 123.19 1.376 129 120.44 1.345 99 119.13 1.331 94 116.13 1.297 117 114.00 1.273 64 113.31 1.266 64 113.06 1.263 64 110.44 1.234 36 109.31 1.221 50 89.19 0.996 30 86.63 0.968 1000 80.13 0.895 890 74.38 0.831 63 72.94 0.815 45
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
