2,4-DIMETHYL-1-HEXENE(16746-87-5) 1H NMR
Product Name2,4-DIMETHYL-1-HEXENE
CAS16746-87-5
Molecular FormulaC8H16
Molecular Weight112.21
InChIInChI=1S/C8H16/c1-5-8(4)6-7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKey PKVDGQHNRICJLA-UHFFFAOYSA-N
SmilesC=C(C)CC(C)CC
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MassMS-NW-3493 2,4-dimethyl-1-hexene C8H16 (Mass of molecular ion: 112)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.0 27.0 13.7 28.0 2.0 29.0 28.2 38.0 1.3 39.0 16.8 40.0 3.9 41.0 57.1 42.0 4.8 43.0 3.7 50.0 1.3 51.0 2.2 53.0 6.0 54.0 1.5 55.0 30.5 56.0 100.0 57.0 79.4 58.0 3.6 65.0 1.0 67.0 4.4 68.0 1.8 69.0 5.0 70.0 9.0 81.0 1.3 83.0 6.7 97.0 1.4 112.0 6.1
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H16 0.05 ml : 0.5 ml CDCl3 2,4-dimethyl-1-hexene 
Assign. Shift(ppm)
A *1 4.725 B *1 4.647 C *2 2.026 D *2 1.790 E 1.683 F 1.526 G *3 1.354 J *3 1.115 K 0.885 L 0.833 J(C,D) = 13.6 HZ. J(C,F) = 6.2 HZ. J(D,F) = 8.3 HZ. J(F,G) = 5.2 HZ. J(F,J) = 6.8 HZ. J(G,J) = 13.5 HZ. J(G,K) = J(J,K) = 7.4 HZ. J(F,L) = 6.7 HZ
Hz ppm Int.1890.38 4.731 123 1889.04 4.727 159 1887.94 4.724 165 1886.47 4.721 131 1859.25 4.653 95 1858.28 4.650 155 1857.18 4.648 170 1856.08 4.645 156 1854.86 4.642 130 1853.76 4.639 80 820.43 2.053 61 814.21 2.038 65 806.88 2.019 80 800.78 2.004 83 726.20 1.818 97 725.22 1.815 98 717.90 1.797 113 716.92 1.794 114 712.65 1.784 75 711.67 1.781 75 704.35 1.763 88 703.37 1.760 89 683.59 1.711 39 673.58 1.686 647 672.49 1.683 746 671.39 1.680 553 661.25 1.655 36 621.70 1.556 30 620.36 1.553 44 619.02 1.549 39 615.23 1.540 43 613.89 1.537 62 612.43 1.533 58 610.84 1.529 34 608.76 1.524 41 607.30 1.520 64 605.83 1.516 58 604.37 1.513 38 600.83 1.504 41 599.24 1.500 44 554.69 1.388 61 549.44 1.375 58 547.12 1.369 69 543.70 1.361 34 541.87 1.356 79 541.26 1.355 83 539.79 1.351 38 536.01 1.342 68 533.69 1.336 80 528.56 1.323 68 526.37 1.318 35 521.24 1.305 32 459.47 1.150 81 452.03 1.132 109 445.92 1.116 72 444.95 1.114 72 444.46 1.113 77 438.48 1.098 83 437.38 1.095 43 431.64 1.081 48 430.91 1.079 55 360.47 0.902 504 356.45 0.892 62 353.03 0.884 974 349.24 0.874 53 345.58 0.865 384 342.53 0.858 40 342.29 0.857 40 342.04 0.856 40 341.19 0.854 40 335.94 0.841 1000 333.37 0.835 68 329.22 0.824 937
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1H NMR 89.56 MHz C8 H16 0.04 ml : 0.5 ml CDCl3 2,4-dimethyl-1-hexene Assign. Shift(ppm)
A *1 4.72 B *1 4.65 C *2 2.01 D *2 1.79 E 1.680 F 1.61 to 1.01 G 0.87 J 0.84
Hz ppm Int.426.25 4.760 37 425.06 4.747 91 424.69 4.742 90 423.63 4.731 132 422.50 4.718 179 421.06 4.702 160 419.31 4.682 73 418.31 4.671 99 417.19 4.659 168 416.31 4.649 189 415.38 4.639 144 413.75 4.620 99 412.81 4.610 58 187.00 2.088 37 179.94 2.010 85 174.31 1.947 93 169.69 1.895 97 168.75 1.885 102 162.31 1.813 132 161.44 1.803 140 151.69 1.694 610 150.69 1.683 882 149.44 1.669 668 141.63 1.582 65 140.69 1.571 60 139.63 1.560 49 135.38 1.512 61 134.44 1.502 61 133.00 1.486 42 132.44 1.479 39 131.25 1.466 45 128.19 1.432 70 127.06 1.419 48 124.31 1.389 40 122.63 1.370 66 120.94 1.351 56 118.19 1.320 65 116.31 1.299 32 115.06 1.285 97 112.69 1.259 54 111.75 1.248 56 111.00 1.240 71 109.38 1.222 54 107.19 1.197 59 106.00 1.184 36 104.88 1.172 90 100.75 1.125 30 99.19 1.108 78 97.75 1.092 91 92.50 1.033 76 87.50 0.977 62 84.56 0.945 352 83.88 0.937 402 81.50 0.911 87 80.88 0.904 90 79.38 0.887 255 77.50 0.866 1000 73.00 0.816 174 71.31 0.797 700 68.94 0.770 109 68.38 0.764 109
in CDCl3
liquid film
