5-METHYL-3-HEPTANONE(541-85-5) 1H NMR
Product Name5-METHYL-3-HEPTANONE
CAS541-85-5
Molecular FormulaC8H16O
Molecular Weight128.21
InChIInChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKey PSBKJPTZCVYXSD-UHFFFAOYSA-N
SmilesCCC(=O)CC(C)CC
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MassMS-NW-0713 5-methyl-3-heptanone C8H16O (Mass of molecular ion: 128)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
14.0 1.2 15.0 1.6 18.0 1.5 26.0 2.1 27.0 25.6 28.0 9.8 29.0 70.4 30.0 1.6 39.0 14.5 40.0 2.2 41.0 32.4 42.0 9.5 43.0 99.6 44.0 3.5 51.0 1.4 53.0 3.2 54.0 1.4 55.0 11.3 56.0 7.3 57.0 100.0 58.0 3.6 69.0 2.3 70.0 1.5 71.0 87.9 72.0 82.4 73.0 18.9 74.0 1.0 81.0 1.3 85.0 1.6 99.0 66.0 100.0 4.7 128.0 25.8 129.0 2.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H16 O 0.04 ml : 0.5 ml CDCl3 5-methyl-3-heptanone 
Assign. Shift(ppm)
A 2.45 B 2.26 C 1.92 D 1.26 E 1.05 F 0.88 G 0.87
Hz ppm Int.219.31 2.449 258 212.06 2.368 368 206.00 2.301 256 198.81 2.220 222 190.69 2.130 60 183.31 2.047 64 176.06 1.966 45 169.56 1.894 51 163.25 1.823 38 121.69 1.359 70 117.63 1.314 90 113.88 1.272 90 112.38 1.255 81 110.81 1.238 113 108.44 1.211 73 107.25 1.198 67 105.00 1.173 65 103.81 1.160 98 100.81 1.126 391 93.75 1.047 1000 86.19 0.963 391 85.75 0.958 359 85.06 0.950 328 81.94 0.915 740 78.50 0.877 316 77.88 0.870 352 75.56 0.844 653
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
