3-METHYL-2-CYCLOHEXEN-1-OL(21378-21-2) MS
Product Name3-METHYL-2-CYCLOHEXEN-1-OL
CAS21378-21-2
Molecular FormulaC7H12O
Molecular Weight112.17
InChIInChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h5,7-8H,2-4H2,1H3
InChIKey XNDZQQSKSQTQQD-UHFFFAOYSA-N
SmilesC1(O)CCCC(C)=C1
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MassMS-NW-5616 3-methyl-2-cyclohexen-1-ol C7H12O (Mass of molecular ion: 112)
Source Temperature: 270 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.3 17.0 1.7 18.0 7.8 26.0 1.2 27.0 12.6 28.0 2.7 29.0 5.5 31.0 2.1 37.0 1.0 38.0 2.6 39.0 22.3 40.0 4.7 41.0 23.2 42.0 2.7 43.0 11.0 44.0 1.5 45.0 1.5 50.0 3.0 51.0 6.8 52.0 3.0 53.0 9.6 54.0 4.1 55.0 14.8 56.0 6.7 57.0 3.1 58.0 1.1 62.0 1.4 63.0 2.8 65.0 6.2 66.0 5.3 67.0 9.7 68.0 2.0 69.0 20.5 70.0 2.0 71.0 1.4 77.0 26.4 78.0 4.6 79.0 65.2 80.0 5.2 81.0 2.4 82.0 3.5 83.0 19.5 84.0 31.3 85.0 2.2 91.0 12.7 92.0 2.1 93.0 10.3 94.0 28.9 95.0 5.7 97.0 100.0 98.0 6.8 110.0 1.2 111.0 5.8 112.0 9.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H12 O 0.05 ml : 0.5 ml CDCl3 3-methyl-2-cyclohexen-1-ol 
Assign. Shift(ppm)
A 5.485 B 4.161 C 2.49 D 1.90 E 1.80 to 1.710 F 1.678 G 1.63 to 1.500
Hz ppm Int.2195.80 5.495 101 2194.21 5.491 172 2192.63 5.487 207 2190.92 5.483 199 2189.33 5.479 156 2187.74 5.475 80 1661.87 4.159 116 995.85 2.492 134 785.64 1.966 40 784.79 1.964 48 783.81 1.962 50 782.96 1.960 46 782.10 1.957 38 772.34 1.933 63 771.61 1.931 63 770.75 1.929 65 769.90 1.927 69 768.92 1.924 78 768.07 1.922 98 767.21 1.920 114 766.36 1.918 118 765.50 1.916 113 762.82 1.909 67 761.96 1.907 64 761.11 1.905 66 760.13 1.902 66 759.40 1.901 64 758.67 1.899 64 757.81 1.897 68 756.96 1.895 70 755.98 1.892 70 755.13 1.890 68 754.03 1.887 68 753.17 1.885 75 752.32 1.883 85 751.46 1.881 99 750.61 1.879 108 749.63 1.876 105 748.78 1.874 96 747.92 1.872 86 746.95 1.870 78 746.09 1.867 73 745.24 1.865 65 744.51 1.863 51 733.89 1.837 44 733.03 1.835 51 732.18 1.833 52 731.45 1.831 47 730.47 1.828 38 725.71 1.816 40 724.85 1.814 46 724.12 1.812 49 718.99 1.800 41 718.26 1.798 40 715.58 1.791 110 714.48 1.788 113 711.79 1.782 151 710.82 1.779 164 707.89 1.772 66 706.67 1.769 140 705.81 1.767 151 700.68 1.754 239 696.41 1.743 153 695.43 1.741 152 691.04 1.730 56 690.19 1.727 71 687.38 1.720 57 686.28 1.718 49 685.55 1.716 43 683.47 1.711 44 682.13 1.707 49 680.66 1.704 60 679.93 1.702 63 679.08 1.700 59 677.98 1.697 63 672.61 1.683 476 671.75 1.681 778 671.26 1.680 818 670.41 1.678 1000 669.43 1.676 726 668.95 1.674 641 667.97 1.672 371 635.50 1.591 53 635.13 1.590 52 634.28 1.588 47 630.98 1.579 124 629.27 1.575 107 627.69 1.571 165 626.95 1.569 162 626.10 1.567 163 623.29 1.560 140 621.70 1.556 147 617.92 1.547 141 614.62 1.538 145 613.77 1.536 141 611.57 1.531 72
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1H NMR 89.56 MHz C7 H12 O 0.04 ml : 0.5 ml CDCl3 3-methyl-2-cyclohexen-1-ol Assign. Shift(ppm)
A 5.49 B 4.16 C 2.05 to 1.30 D 1.80 E 1.68
Hz ppm Int.495.44 5.532 51 494.19 5.518 106 492.75 5.502 128 490.63 5.479 124 489.38 5.465 112 489.25 5.463 112 488.13 5.451 70 378.75 4.230 32 377.00 4.210 47 375.56 4.194 66 374.94 4.187 66 374.06 4.177 79 373.25 4.168 76 372.63 4.161 81 372.00 4.154 80 370.31 4.135 74 368.88 4.119 63 367.00 4.098 40 178.44 1.993 30 175.56 1.961 75 174.38 1.948 79 173.38 1.936 89 170.25 1.901 184 167.25 1.868 223 166.38 1.858 225 165.44 1.848 249 161.00 1.798 389 157.19 1.756 155 156.38 1.747 150 154.75 1.728 226 152.88 1.708 351 151.50 1.692 792 150.63 1.682 1000 149.25 1.667 748 145.44 1.624 229 143.81 1.606 190 141.06 1.576 122 139.13 1.554 88 137.63 1.537 92 137.19 1.532 94 136.56 1.525 88 135.06 1.509 67 132.69 1.482 57 130.19 1.454 42 128.13 1.431 30
in CDCl3
liquid film
4880 A,200 M,liquid
