2,4-DIMETHYLHEXANE(589-43-5) MS
Product Name2,4-DIMETHYLHEXANE
CAS589-43-5
Molecular FormulaC8H18
Molecular Weight114.23
InChIInChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKey HDGQICNBXPAKLR-UHFFFAOYSA-N
SmilesCC(C)CC(C)CC
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MassMS-NW-3372 2,4-dimethylhexane C8H18 (Mass of molecular ion: 114)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 11.6 29.0 18.8 39.0 9.4 40.0 1.5 41.0 33.7 42.0 8.6 43.0 100.0 44.0 3.6 45.0 1.7 53.0 2.0 55.0 9.8 56.0 32.9 57.0 84.6 58.0 4.2 69.0 5.4 70.0 11.5 71.0 18.7 72.0 1.1 84.0 11.7 85.0 61.7 86.0 4.3 99.0 1.5 114.0 2.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H18 0.04 ml : 0.5 ml CDCl3 2,4-dimethylhexane 
Assign. Shift(ppm)
A 1.63 B 1.38 C 1.31 D 1.11 E 1.11 F 0.97 G 0.866 J 0.858 K 0.840 L 0.827 J(J,C)=J(J,E)=7.4 HZ. J(C,B)=5.2 HZ. J(B,E)=7.4 HZ. J(B,L)=6.5 HZ. J(B,F)=6.1 HZ. J(F,D)=-13.5 HZ J(A,F)=J(A,D)=8.2 HZ. J(A,K)=6.4 HZ. J(A,G)=6.4 HZ THE SHIFT VALUES WERE OBTAINED AT 400MHZ.
Hz ppm Int.153.94 1.719 41 147.44 1.647 62 140.81 1.573 62 140.19 1.566 59 134.56 1.503 53 133.88 1.495 55 132.63 1.481 32 132.13 1.476 34 131.38 1.467 31 130.69 1.460 31 129.13 1.442 40 127.75 1.427 54 126.38 1.412 36 125.81 1.405 36 124.50 1.391 49 123.00 1.374 44 120.63 1.347 62 118.94 1.329 79 117.31 1.310 62 116.13 1.297 47 114.63 1.280 104 113.44 1.267 68 112.94 1.262 67 111.25 1.243 143 107.19 1.197 74 105.75 1.181 84 103.31 1.154 95 101.69 1.136 138 99.06 1.107 56 97.38 1.088 172 96.56 1.079 168 94.44 1.055 139 91.00 1.017 159 89.06 0.995 138 86.19 0.963 80 81.94 0.915 378 80.81 0.903 915 78.38 0.876 1000 77.06 0.861 889 74.31 0.830 835 71.94 0.804 831 71.19 0.795 706 66.31 0.741 70
in CDCl3
liquid film
