Product NameCIS-1,3-DIMETHYLCYCLOHEXANE
CAS638-04-0
Molecular FormulaC8H16
Molecular Weight112.21
InChIInChI=1/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKey SGVUHPSBDNVHKL-OCAPTIKFNA-N
Smiles[C@@H]1(C)CCC[C@H](C)C1 |&1:0,5,r|
Mass
MS-NW-4269 cis-1,3-dimethylcyclohexane C8H16 (Mass of molecular ion: 112)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 9.2 28.0 1.7 29.0 8.9 39.0 11.0 40.0 2.1 41.0 28.8 42.0 15.6 43.0 11.6 51.0 1.0 53.0 3.5 54.0 1.9 55.0 91.7 56.0 21.7 57.0 4.5 58.0 1.1 67.0 3.5 68.0 2.4 69.0 20.9 70.0 10.4 71.0 2.6 81.0 1.9 82.0 1.4 83.0 6.4 84.0 3.4 85.0 1.2 95.0 1.3 96.0 2.9 97.0 100.0 98.0 8.1 111.0 1.5 112.0 24.5 113.0 2.3
400 MHz in CDCl3
90 MHz in CDCl3
1H NMR | 399.65 MHz |
C8 H16 | 0.05 ml : 0.5 ml CDCl3 |
cis-1,3-dimethylcyclohexane |
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Assign. Shift(ppm) |
Hz ppm Int.
683.84 1.712 39 680.54 1.703 57 677.37 1.695 49 673.95 1.687 36 670.90 1.679 50 667.85 1.672 78 664.55 1.663 76 661.62 1.656 103 660.64 1.654 106 658.81 1.649 121 656.62 1.643 137 655.03 1.640 143 651.73 1.631 85 649.78 1.626 70 645.87 1.617 133 643.31 1.610 154 641.97 1.607 141 553.10 1.384 39 550.05 1.377 44 547.97 1.372 41 546.63 1.368 54 544.80 1.364 62 541.63 1.356 80 538.21 1.347 82 535.03 1.339 84 533.33 1.335 57 531.62 1.331 66 529.91 1.326 60 528.56 1.323 49 526.61 1.318 54 523.32 1.310 50 522.09 1.307 35 520.02 1.302 40 518.43 1.298 38 508.79 1.274 44 505.25 1.265 71 501.71 1.256 40 495.73 1.241 42 492.19 1.232 70 488.77 1.223 44 479.37 1.200 33 347.41 0.870 1000 340.70 0.853 935 329.71 0.825 33 327.27 0.819 55 324.34 0.812 63 314.94 0.789 119 311.65 0.780 107 303.10 0.759 97 302.00 0.756 88 299.56 0.750 104 289.92 0.726 41 286.25 0.717 40 233.40 0.585 46 221.80 0.555 101 208.86 0.523 87 197.14 0.494 39
1H NMR | 89.56 MHz |
C8 H16 | 0.04 ml : 0.5 ml CDCl3 |
cis-1,3-dimethylcyclohexane |
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Assign. Shift(ppm) |
Hz ppm Int.
152.44 1.703 134 138.69 1.549 140 83.13 0.929 98 79.88 0.892 1000 73.81 0.825 654 69.88 0.781 69 51.75 0.578 62 40.94 0.458 42
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
CIS-1,3-DIMETHYLCYCLOHEXANE(638-04-0) MS Atlas of Related Products
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