Citronellol(106-22-9) 1H NMR
Product NameCitronellol
CAS106-22-9
Molecular FormulaC10H20O
Molecular Weight156.27
InChIInChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
InChIKey QMVPMAAFGQKVCJ-UHFFFAOYSA-N
SmilesC(O)CC(C)CC/C=C(/C)\C
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MassMS-NW-0852 3,7-dimethyl-6-octen-1-ol C10H20O (Mass of molecular ion: 156)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 10.8 28.0 5.3 29.0 10.7 31.0 8.5 32.0 1.1 39.0 13.8 40.0 3.0 41.0 74.2 42.0 7.8 43.0 15.9 45.0 2.1 51.0 2.0 52.0 1.0 53.0 8.9 54.0 2.6 55.0 33.3 56.0 20.5 57.0 10.5 59.0 1.5 65.0 2.0 66.0 1.0 67.0 27.6 68.0 24.5 69.0 100.0 70.0 14.8 71.0 18.8 72.0 1.4 77.0 2.7 78.0 1.0 79.0 3.8 80.0 4.0 81.0 28.8 82.0 30.7 83.0 9.4 84.0 4.1 85.0 2.5 86.0 2.1 91.0 2.7 92.0 1.7 93.0 9.0 94.0 2.5 95.0 23.0 96.0 6.5 97.0 1.7 105.0 1.7 107.0 1.6 109.0 11.0 110.0 3.9 111.0 3.3 112.0 1.4 119.0 1.1 121.0 3.6 123.0 17.8 124.0 1.7 136.0 2.3 138.0 6.0 139.0 1.4 154.0 2.3 156.0 8.4 161.0 2.3 204.0 1.0
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C10 H20 O 0.05 ml : 0.5 ml CDCl3 3,7-dimethyl-6-octen-1-ol 
Assign. Shift(ppm)
A 5.099 B 3.660 C 2.14 D 1.99 E 1.682 F 1.603 G 1.78 to 1.500 J *1 1.59 K *1 1.38 L *2 1.34 M *2 1.177 N 0.904
Hz ppm Int.2046.14 5.120 61 2044.68 5.117 77 2043.33 5.113 65 2041.87 5.110 46 2040.41 5.106 63 2039.06 5.103 114 2037.60 5.099 144 2036.25 5.096 112 2034.79 5.092 61 2033.33 5.088 42 2031.86 5.085 61 2030.52 5.081 74 2029.05 5.078 57 1477.66 3.698 61 1476.07 3.694 47 1472.90 3.686 125 1469.97 3.679 77 1467.16 3.672 174 1465.45 3.667 201 1459.47 3.652 200 1458.50 3.650 189 1458.01 3.649 198 1454.71 3.640 58 1451.05 3.631 149 1447.51 3.622 64 1440.67 3.605 45 810.30 2.028 51 809.45 2.026 49 803.22 2.010 76 802.25 2.008 74 801.03 2.005 72 799.80 2.002 72 798.71 1.999 72 797.85 1.997 70 793.70 1.986 96 792.72 1.984 96 789.55 1.976 68 788.57 1.974 67 786.50 1.968 61 784.06 1.962 69 783.20 1.960 70 776.00 1.942 45 682.74 1.709 74 672.49 1.683 833 671.39 1.680 770 660.64 1.654 61 655.27 1.640 81 653.69 1.636 87 652.95 1.634 89 647.58 1.621 140 646.00 1.617 110 640.99 1.604 964 635.50 1.591 141 631.35 1.580 70 630.49 1.578 70 628.54 1.573 114 622.19 1.557 87 621.22 1.555 72 616.70 1.544 44 615.60 1.541 55 614.62 1.538 51 567.63 1.421 61 561.52 1.406 53 559.94 1.402 106 554.57 1.388 120 552.49 1.383 93 548.71 1.373 114 547.00 1.369 130 545.29 1.365 67 543.21 1.360 68 541.38 1.355 134 539.92 1.351 90 538.94 1.349 73 536.38 1.343 74 535.16 1.340 82 533.69 1.336 62 531.98 1.332 72 529.91 1.326 66 526.86 1.319 59 525.51 1.315 58 520.26 1.302 50 487.06 1.219 56 480.96 1.204 62 479.37 1.200 69 477.66 1.196 66 473.39 1.185 88 471.56 1.180 66 469.97 1.176 70 467.65 1.171 50 466.06 1.167 52 463.99 1.161 83 460.08 1.152 47 458.25 1.147 41 456.54 1.143 44 364.50 0.913 1000 360.96 0.904 131 357.91 0.896 900 354.37 0.887 58
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1H NMR 89.56 MHz C10 H20 O 0.04 ml : 0.5 ml CDCl3 3,7-dimethyl-6-octen-1-ol Assign. Shift(ppm)
A 5.10 B 3.668 C 1.98 D 1.68 E 1.60 F 1.83 to 1.05 G 0.908
Hz ppm Int.463.69 5.178 61 462.38 5.163 49 458.13 5.116 90 456.69 5.100 119 455.25 5.084 96 453.94 5.069 49 451.06 5.037 54 449.69 5.022 64 448.19 5.005 52 335.44 3.746 172 332.69 3.715 49 332.19 3.710 49 331.81 3.705 51 329.31 3.677 264 328.63 3.670 288 322.25 3.599 206 189.19 2.113 47 188.88 2.109 48 182.06 2.033 130 174.38 1.948 149 167.13 1.867 67 151.06 1.687 797 150.00 1.675 779 143.56 1.603 1000 137.56 1.536 160 136.81 1.528 175 134.25 1.499 180 132.69 1.482 236 129.75 1.449 133 127.94 1.429 82 127.31 1.422 80 125.88 1.406 180 123.75 1.382 111 121.13 1.353 108 118.75 1.326 145 117.50 1.312 139 114.44 1.278 94 112.44 1.256 161 111.31 1.243 100 110.69 1.236 107 108.25 1.209 55 107.69 1.203 60 107.25 1.198 58 105.81 1.182 91 104.88 1.172 107 84.31 0.942 613 80.81 0.903 190 78.31 0.875 565 74.56 0.833 58
liquid film
4880 A,200 M,liquid
