2,2,4-Trimethylpentane(540-84-1) IR2
Product Name2,2,4-Trimethylpentane
CAS540-84-1
Molecular FormulaC8H18
Molecular Weight114.23
InChIInChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
InChIKey NHTMVDHEPJAVLT-UHFFFAOYSA-N
SmilesCC(C)(C)CC(C)C
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MassMS2016-05310CW 2,2,4-trimethylpentane C8H18 (Mass of molecular ion: 114)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
27.0 6.5 29.0 11.7 39.0 7.7 40.0 1.8 41.0 33.7 42.0 2.1 43.0 27.2 44.0 1.1 53.0 1.6 55.0 5.5 56.0 46.6 57.0 100.0 58.0 7.0 71.0 1.6 83.0 1.4 99.0 10.4
90 MHz in CDCl3
in CDCl3
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1H NMR 89.56 MHz C8 H18 0.04 ml : 0.5 ml CDCl3 2,2,4-trimethylpentane 
Assign. Shift(ppm)
A 1.659 B 1.122 C 0.907 D 0.891 J(A,C) = 6.6 HZ. J(A,B) = 5.4 HZ.
Hz ppm Int.103.00 1.151 92 97.75 1.092 71 84.31 0.942 268 81.94 0.915 32 79.94 0.893 1000 77.94 0.871 235
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in CDCl3
CCl4 solution
liquid film
4880 A,150M,liquid
