Octadecane(593-45-3) IR3
Product NameOctadecane
CAS593-45-3
Molecular FormulaC18H38
Molecular Weight254.49
InChIInChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKey RZJRJXONCZWCBN-UHFFFAOYSA-N
SmilesCCCCCCCCCCCCCCCCCC
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MassMS-NW-1995 octadecane C18H38 (Mass of molecular ion: 254)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
27.0 4.3 29.0 12.4 39.0 2.2 41.0 20.4 42.0 5.8 43.0 61.4 44.0 2.0 54.0 1.4 55.0 13.8 56.0 11.9 57.0 100.0 58.0 4.4 67.0 1.2 68.0 1.4 69.0 7.7 70.0 10.4 71.0 66.8 72.0 3.5 82.0 1.9 83.0 6.0 84.0 7.2 85.0 44.2 86.0 2.9 96.0 1.0 97.0 5.0 98.0 5.5 99.0 14.3 100.0 1.1 111.0 2.5 112.0 4.2 113.0 9.4 125.0 1.2 126.0 3.4 127.0 7.1 140.0 2.7 141.0 5.6 154.0 1.9 155.0 4.4 168.0 1.5 169.0 3.8 182.0 1.1 183.0 3.1 197.0 2.5 211.0 1.5 254.0 4.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C18 H38 0.042 g : 0.5 ml CDCl3 octadecane 
Assign. Shift(ppm)
A 1.26 B 0.88
Hz ppm Int.112.69 1.259 1000 78.88 0.881 62
in CDCl3
CCl4 solution
KBr disc
nujol mull
