5-Methyl-2-hexanone(110-12-3) MS
Product Name5-Methyl-2-hexanone
CAS110-12-3
Molecular FormulaC7H14O
Molecular Weight114.19
InChIInChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
InChIKey FFWSICBKRCICMR-UHFFFAOYSA-N
SmilesCC(=O)CCC(C)C
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MassMS-NW-1661 5-methyl-2-hexanone C7H14O (Mass of molecular ion: 114)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 4.6 18.0 1.0 27.0 9.3 28.0 1.6 29.0 7.1 39.0 7.0 40.0 1.0 41.0 13.3 42.0 2.1 43.0 100.0 44.0 2.4 53.0 1.3 55.0 4.1 56.0 3.8 57.0 14.8 58.0 50.2 59.0 12.4 71.0 9.6 72.0 1.2 81.0 4.8 85.0 1.4 86.0 1.2 99.0 2.3 114.0 4.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H14 O 0.04 ml : 0.5 ml CDCl3 5-methyl-2-hexanone 
Assign. Shift(ppm)
A 2.418 B 2.137 C 1.64 to 1.35 D 0.89 J(A,B)=0.5HZ
Hz ppm Int.224.63 2.509 63 224.25 2.504 62 217.25 2.426 74 209.69 2.342 83 191.94 2.144 578 191.50 2.139 1000 191.00 2.133 577 188.56 2.106 31 141.94 1.585 33 140.81 1.573 47 140.25 1.566 55 138.81 1.550 78 137.75 1.539 46 137.19 1.532 47 136.25 1.522 41 135.19 1.510 56 132.88 1.484 93 131.44 1.468 90 129.56 1.447 41 128.38 1.434 45 126.19 1.409 84 124.44 1.390 37 82.69 0.924 553 77.13 0.862 437
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
