6-Methyl-5-hepten-2-one(110-93-0) IR1
Product Name6-Methyl-5-hepten-2-one
CAS110-93-0
Molecular FormulaC8H14O
Molecular Weight126.2
InChIInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChIKey UHEPJGULSIKKTP-UHFFFAOYSA-N
SmilesCC(=O)CC/C=C(/C)\C
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MassMS-NW-1300 6-methyl-5-hepten-2-one C8H14O (Mass of molecular ion: 126)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 5.2 27.0 11.0 28.0 1.9 29.0 6.3 38.0 1.1 39.0 14.3 40.0 3.2 41.0 53.7 42.0 3.1 43.0 100.0 44.0 2.3 45.0 1.2 50.0 1.0 51.0 1.9 53.0 6.9 54.0 1.1 55.0 34.2 56.0 8.7 57.0 1.6 58.0 18.5 59.0 1.7 65.0 1.5 67.0 11.8 68.0 14.9 69.0 35.1 70.0 2.1 71.0 15.4 72.0 1.2 77.0 1.6 79.0 1.2 81.0 1.9 82.0 2.1 83.0 8.9 84.0 1.5 91.0 1.0 93.0 9.8 108.0 32.7 109.0 3.3 111.0 16.6 112.0 1.4 126.0 10.6 127.0 1.0
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O 0.05 ml : 0.5 ml CDCl3 6-methyl-5-hepten-2-one 
Assign. Shift(ppm)
A 5.066 B 2.455 C 2.251 D 2.134 E *1 1.675 F *1 1.617
Hz ppm Int.2033.20 5.088 33 2031.86 5.085 43 2030.40 5.081 34 2027.47 5.074 34 2026.12 5.070 66 2024.66 5.067 83 2023.32 5.063 64 2021.85 5.060 33 2018.92 5.052 35 2017.58 5.049 43 2016.11 5.045 33 989.38 2.476 129 982.18 2.458 256 979.37 2.451 32 974.61 2.439 185 909.79 2.277 53 902.59 2.259 124 895.26 2.241 108 888.31 2.223 37 887.94 2.222 37 887.70 2.222 37 853.03 2.135 1000 669.80 1.676 496 668.58 1.673 424 646.61 1.618 510 646.24 1.618 506
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1H NMR 89.56 MHz C8 H14 O 0.04 ml : 0.5 ml CDCl3 6-methyl-5-hepten-2-one Assign. Shift(ppm)
A 5.06 B 2.59 to 2.09 C 2.132 D 1.67 E 1.62
Hz ppm Int.454.88 5.080 37 453.50 5.064 48 452.06 5.048 42 226.31 2.527 33 226.19 2.526 33 219.38 2.450 113 214.13 2.391 145 210.25 2.348 64 209.94 2.345 64 204.44 2.283 79 198.38 2.216 43 197.44 2.205 41 196.56 2.195 35 195.56 2.184 32 195.44 2.183 32 195.00 2.178 33 194.19 2.169 33 194.06 2.167 33 190.94 2.132 1000 150.50 1.681 323 149.44 1.669 332 144.25 1.611 368
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
