2,2,5-TRIMETHYLHEXANE(3522-94-9) IR1
Product Name2,2,5-TRIMETHYLHEXANE
CAS3522-94-9
Molecular FormulaC9H20
Molecular Weight128.26
InChIInChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3
InChIKey HHOSMYBYIHNXNO-UHFFFAOYSA-N
SmilesCC(C)(C)CCC(C)C
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MassMS-NW-2946 2,2,5-trimethylhexane C9H20 (Mass of molecular ion: 128)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 3.9 28.0 1.7 29.0 8.4 39.0 3.5 41.0 17.7 42.0 1.3 43.0 15.2 55.0 3.6 56.0 33.7 57.0 100.0 58.0 4.4 69.0 1.1 70.0 3.5 71.0 18.0 72.0 1.0 113.0 4.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C9 H20 0.04 ml : 0.5 ml CDCl3 2,2,5-trimethylhexane 
Assign. Shift(ppm)
A 1.44 B 1.14 C 1.14 D 0.88 E 0.862 THE SHIFT VALUES WERE OBTAINED AT 400MHZ. J(A,D)=6.6HZ
Hz ppm Int.103.50 1.156 225 100.06 1.118 63 81.19 0.907 213 79.25 0.885 30 77.19 0.862 1000 75.25 0.841 181
in CDCl3
liquid film
