N-OCTANE(111-65-9) IR2
Molecular FormulaC8H18
Molecular Weight114.23
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKey TVMXDCGIABBOFY-UHFFFAOYSA-N
SmilesCCCCCCCC
-
MassMS-NW-0660 octane C8H18 (Mass of molecular ion: 114)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.2 27.0 20.1 28.0 4.4 29.0 27.4 39.0 12.3 40.0 2.1 41.0 43.8 42.0 15.3 43.0 100.0 44.0 3.2 53.0 1.9 55.0 11.4 56.0 18.4 57.0 33.5 58.0 1.5 69.0 1.6 70.0 12.1 71.0 20.4 72.0 1.0 84.0 7.1 85.0 26.5 86.0 1.8 114.0 6.0
90 MHz in CDCl3
-
1H NMR 89.56 MHz C8 H18 0.04 ml : 0.5 ml CDCl3 octane 
Assign. Shift(ppm)
A 1.26 B 0.88
Hz ppm Int.113.19 1.264 1000 84.38 0.943 111 82.00 0.916 88 79.06 0.883 366 72.94 0.815 77
in CDCl3
CCl4 solution
liquid film
4880 A,100M,liquid
