ACETIC ACID LAVANDULYL ESTER(25905-14-0) IR1
Product NameACETIC ACID LAVANDULYL ESTER
CAS25905-14-0
Molecular FormulaC12H20O2
Molecular Weight196.29
InChIInChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3
InChIKey HYNGAVZPWWXQIU-UHFFFAOYSA-N
SmilesC(OC(=O)C)C(C(C)=C)C/C=C(/C)\C
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MassMS-IW-2163 2-isopropenyl-5-methyl-4-hexenyl acetate C12H20O2 (Mass of molecular ion: 196)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 1.5 27.0 4.6 29.0 3.8 39.0 7.6 40.0 2.1 41.0 45.5 42.0 2.8 43.0 62.7 44.0 1.7 51.0 1.3 53.0 6.9 55.0 4.7 57.0 1.6 65.0 1.8 66.0 1.1 67.0 13.0 68.0 45.1 69.0 100.0 70.0 6.3 71.0 1.3 77.0 3.7 79.0 5.9 80.0 9.3 81.0 7.4 82.0 3.1 83.0 1.5 84.0 2.3 85.0 6.7 86.0 1.8 91.0 4.5 92.0 6.7 93.0 56.2 94.0 7.1 95.0 2.7 105.0 2.8 107.0 6.0 108.0 1.6 109.0 1.3 121.0 18.3 122.0 2.0 123.0 3.4 127.0 2.1 136.0 12.8 137.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H20 O2 0.05 ml : 0.5 ml CDCl3 2-isopropenyl-5-methyl-4-hexenyl acetate 
Assign. Shift(ppm)
A 5.060 B 4.825 C 4.739 D *1 4.05 E *1 4.04 F 2.396 G *2 2.152 J *2 2.03 K 2.024 L 1.696 M 1.683 N 1.601 A,B,C,K,L AND M ARE ASSIGNED BY NOESY AND C-H COSY. J(B,C)=1.6HZ J(B,L)=-1.6HZ J(C,L)=-1.0HZ
Hz ppm Int.2031.25 5.083 33 2029.79 5.079 44 2028.44 5.076 35 2024.17 5.065 53 2022.71 5.062 69 2021.48 5.059 56 2020.14 5.055 33 2016.97 5.047 37 2015.63 5.044 47 2014.16 5.040 36 1931.64 4.834 47 1930.18 4.830 130 1928.34 4.826 169 1926.76 4.822 144 1925.29 4.818 56 1895.87 4.744 106 1895.02 4.742 159 1894.04 4.740 158 1893.07 4.737 155 1892.21 4.735 109 1620.36 4.055 248 1619.63 4.053 245 1613.16 4.037 361 965.33 2.416 58 958.25 2.398 84 951.17 2.381 65 869.75 2.177 32 862.18 2.158 44 855.10 2.140 55 848.14 2.123 31 838.26 2.098 33 831.54 2.081 54 830.44 2.078 55 829.47 2.076 45 824.83 2.064 41 823.61 2.061 47 822.63 2.059 42 817.87 2.047 32 816.04 2.042 41 808.96 2.025 1000 679.08 1.700 496 678.22 1.698 533 677.61 1.696 515 676.76 1.694 458 673.46 1.686 420 672.24 1.683 426 640.26 1.603 438 639.77 1.601 437 639.40 1.600 441
in CDCl3
liquid film
