3-Octanone(106-68-3) MS
Product Name3-Octanone
CAS106-68-3
Molecular FormulaC8H16O
Molecular Weight128.21
InChIInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
InChIKey RHLVCLIPMVJYKS-UHFFFAOYSA-N
SmilesCCC(=O)CCCCC
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MassMS-NW-2110 3-octanone C8H16O (Mass of molecular ion: 128)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 1.3 18.0 1.2 26.0 1.7 27.0 20.6 28.0 4.6 29.0 57.5 30.0 1.2 39.0 8.0 40.0 1.3 41.0 17.1 42.0 4.2 43.0 100.0 44.0 3.5 53.0 1.6 55.0 8.8 56.0 2.8 57.0 92.2 58.0 4.6 71.0 51.8 72.0 67.3 73.0 7.8 81.0 1.3 85.0 9.5 86.0 3.3 99.0 51.5 100.0 3.7 128.0 12.3 129.0 1.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H16 O 0.04 ml : 0.5 ml CDCl3 3-octanone 
Assign. Shift(ppm)
A 2.41 B 2.40 C 1.59 D 1.47 to 1.15 E 1.05 F 0.90
Hz ppm Int.228.13 2.548 75 227.69 2.543 77 220.44 2.462 306 217.94 2.434 38 214.75 2.398 244 213.13 2.380 361 207.44 2.317 189 149.25 1.667 63 147.69 1.650 55 146.13 1.632 41 144.31 1.612 41 143.94 1.608 42 142.50 1.592 76 141.13 1.576 83 137.38 1.534 43 135.75 1.516 63 134.50 1.502 65 133.69 1.493 66 133.31 1.489 65 131.38 1.467 36 130.63 1.459 39 130.13 1.453 38 129.31 1.444 38 127.88 1.428 65 126.19 1.409 52 125.94 1.407 52 123.63 1.381 59 120.50 1.346 174 118.19 1.320 177 117.25 1.310 171 116.63 1.303 171 116.06 1.296 164 114.00 1.273 190 113.19 1.264 167 110.94 1.239 118 110.00 1.229 131 106.63 1.191 76 104.81 1.171 39 104.31 1.165 42 101.25 1.131 406 96.31 1.076 32 94.06 1.051 1000 91.75 1.025 57 86.50 0.966 362 82.63 0.923 76 79.69 0.890 460 75.88 0.848 44 73.56 0.822 105 72.50 0.810 83
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
