Methyl heptanoate(106-73-0) IR2
Product NameMethyl heptanoate
CAS106-73-0
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKey XNCNNDVCAUWAIT-UHFFFAOYSA-N
SmilesC(OC)(=O)CCCCCC
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MassMS-NW-4846 methyl heptanoate C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 7.6 18.0 1.0 27.0 8.9 28.0 2.7 29.0 10.2 31.0 1.6 39.0 5.4 40.0 1.0 41.0 16.0 42.0 4.0 43.0 26.1 44.0 1.4 45.0 1.6 53.0 1.0 55.0 9.3 56.0 3.3 57.0 3.8 59.0 10.2 68.0 1.1 69.0 3.9 73.0 2.6 74.0 100.0 75.0 6.0 83.0 1.7 84.0 4.2 85.0 3.6 87.0 33.7 88.0 4.2 101.0 11.3 113.0 12.2 115.0 2.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H16 O2 0.04 ml : 0.5 ml CDCl3 methyl heptanoate 
Assign. Shift(ppm)
A 0.89 B 1.14 to 1.46 C 1.62 D 2.30 E 3.662
Hz ppm Int.328.06 3.664 1000 214.50 2.396 48 214.19 2.392 47 213.38 2.383 47 206.81 2.310 122 199.69 2.230 97 199.38 2.227 92 156.38 1.747 46 146.75 1.639 36 145.69 1.627 41 145.13 1.621 45 144.75 1.617 44 143.81 1.606 40 143.38 1.601 38 143.00 1.597 37 138.69 1.549 37 138.38 1.546 37 127.44 1.423 35 127.06 1.419 38 126.75 1.416 39 125.44 1.401 48 123.69 1.382 64 123.38 1.378 62 118.13 1.320 163 116.00 1.296 220 115.31 1.288 223 108.19 1.209 39 86.63 0.968 43 85.63 0.957 58 84.63 0.945 68 81.69 0.913 58 79.25 0.885 197 76.50 0.855 47 73.25 0.818 42 72.88 0.814 42 72.13 0.806 37
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
