3-Hexanone(589-38-8) MS
Product Name3-Hexanone
CAS589-38-8
Molecular FormulaC6H12O
Molecular Weight100.16
InChIInChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
InChIKey PFCHFHIRKBAQGU-UHFFFAOYSA-N
SmilesCCC(=O)CCC
-
MassMS-NW-1225 3-hexanone C6H12O (Mass of molecular ion: 100)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 2.4 18.0 1.8 26.0 2.9 27.0 27.6 28.0 7.5 29.0 53.0 30.0 1.1 32.0 1.6 38.0 1.0 39.0 7.9 40.0 1.2 41.0 20.3 42.0 3.6 43.0 100.0 44.0 3.4 53.0 1.0 55.0 2.4 56.0 1.8 57.0 84.9 58.0 3.1 71.0 54.0 72.0 6.1 85.0 2.9 100.0 28.6 101.0 2.0
90 MHz in CDCl3
-
1H NMR 89.56 MHz C6 H12 O 0.04 ml : 0.5 ml CDCl3 3-hexanone 
Assign. Shift(ppm)
A 2.41 B 2.39 C 1.60 D 1.06 E 0.92
Hz ppm Int.228.38 2.551 65 227.81 2.544 69 220.88 2.467 332 213.50 2.384 465 206.44 2.306 273 155.81 1.740 57 154.75 1.728 89 148.88 1.663 64 147.88 1.652 162 146.88 1.641 95 140.88 1.574 128 139.94 1.563 141 134.38 1.501 42 132.75 1.483 103 101.31 1.132 343 94.19 1.052 1000 89.56 1.000 180 88.81 0.992 345 88.13 0.985 223 86.63 0.968 278 84.81 0.947 38 81.88 0.915 716 81.19 0.907 361 75.06 0.839 111 74.19 0.829 213 73.19 0.818 114
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
