LAVANDULOL(498-16-8) MS
Product NameLAVANDULOL
CAS498-16-8
Molecular FormulaC10H18O
Molecular Weight154.25
InChIInChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1
InChIKey CZVXBFUKBZRMKR-JTQLQIEISA-N
SmilesC(O)[C@@H](C(C)=C)C/C=C(/C)\C
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MassMS-IW-2193 (R)-2-isopropenyl-5-methyl-4-hexen-1-ol C10H18O (Mass of molecular ion: 154)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 5.6 28.0 1.2 29.0 7.6 31.0 2.4 39.0 9.6 40.0 2.2 41.0 62.0 42.0 3.6 43.0 8.0 51.0 1.5 53.0 7.6 55.0 8.4 56.0 1.8 57.0 3.4 65.0 2.1 66.0 1.0 67.0 12.4 68.0 23.5 69.0 100.0 70.0 8.8 71.0 6.4 77.0 3.7 79.0 5.0 80.0 2.1 81.0 10.6 82.0 1.6 83.0 3.1 84.0 4.3 85.0 3.5 91.0 4.1 92.0 1.6 93.0 15.5 94.0 2.1 95.0 2.2 97.0 1.1 105.0 1.6 107.0 2.8 109.0 1.9 110.0 2.7 111.0 29.6 112.0 2.6 121.0 6.4 122.0 1.1 123.0 11.5 124.0 1.9 136.0 2.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H18 O 0.05 ml : 0.5 ml CDCl3 (R)-2-isopropenyl-5-methyl-4-hexen-1-ol 
Assign. Shift(ppm)
A 5.079 B 4.918 C 4.81 D *1 3.555 E *1 3.500 F 2.275 G *2 2.10 J *2 2.03 K 1.89 L 1.70 M 1.69 N 1.608 J(D,E)=-10.7HZ J(D,F)=5.3HZ J(E,F)=8.1HZ
Hz ppm Int.2038.21 5.100 49 2036.87 5.097 64 2035.52 5.094 55 2030.27 5.081 102 2029.66 5.079 104 2025.76 5.069 40 2024.17 5.065 53 2022.71 5.062 64 2021.36 5.058 50 1968.99 4.927 69 1967.41 4.923 171 1965.82 4.919 247 1964.23 4.915 190 1962.89 4.912 70 1922.85 4.812 219 1922.12 4.810 227 1921.63 4.809 231 1920.78 4.807 224 1430.91 3.581 88 1425.66 3.568 100 1420.17 3.554 207 1414.92 3.541 202 1406.13 3.519 225 1398.07 3.499 226 1395.51 3.492 105 1387.45 3.472 105 918.58 2.299 36 916.38 2.293 76 911.13 2.280 80 908.94 2.275 91 903.69 2.262 83 901.25 2.256 46 896.00 2.242 38 850.46 2.129 41 843.14 2.110 75 835.82 2.092 99 828.00 2.072 58 826.42 2.068 56 825.20 2.065 59 818.24 2.048 86 817.50 2.046 88 810.67 2.029 67 803.83 2.012 38 803.47 2.011 38 802.86 2.009 38 678.34 1.698 1000 677.49 1.696 974 675.42 1.691 835 674.32 1.688 859 642.70 1.609 894
in CDCl3
liquid film
