(E)-2,7-Octadienyl acetate(3491-27-8) MS
Product Name(E)-2,7-Octadienyl acetate
CAS3491-27-8
Molecular FormulaC10H16O2
Molecular Weight168.23284
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,7-8H,1,4-6,9H2,2H3/b8-7+
InChIKey RDOHPVPONNHSPH-BQYQJAHWSA-N
SmilesC(OC/C=C/CCCC=C)(=O)C
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MassMS-IW-3576 2,7-octadienyl acetate C10H16O2 (Mass of molecular ion: 168)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 3.6 27.0 12.2 28.0 3.6 29.0 10.9 39.0 22.1 40.0 3.4 41.0 28.8 42.0 3.5 43.0 100.0 44.0 4.9 45.0 1.3 51.0 2.4 52.0 1.6 53.0 11.1 54.0 47.5 55.0 26.7 56.0 2.1 57.0 8.1 58.0 2.5 61.0 2.3 65.0 4.6 66.0 15.9 67.0 67.3 68.0 8.4 69.0 2.9 70.0 8.7 71.0 4.7 72.0 1.2 73.0 1.8 77.0 4.8 78.0 4.3 79.0 33.8 80.0 22.2 81.0 9.2 82.0 22.3 83.0 8.6 84.0 5.6 85.0 1.6 91.0 4.1 93.0 30.6 94.0 2.8 95.0 4.7 97.0 3.0 98.0 2.5 99.0 1.2 100.0 1.1 101.0 1.9 107.0 3.4 108.0 18.4 109.0 4.2 111.0 1.7 112.0 1.3 113.0 1.1 125.0 1.7 126.0 11.6 127.0 1.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H16 O2 0.05 ml : 0.5 ml CDCl3 2,7-octadienyl acetate 
Assign. Shift(ppm)
A 5.79 B 5.76 C 5.574 D 5.002 E 4.951 F 4.507 G 2.08 J 2.06 K 2.050 L 1.489 ASSIGNED BY H-H COSY. J(A,D)=17.0HZ J(A,E)=10.1HZ J(A,J)=6.7HZ J(B,C)=15.3HZ J(B,F)=6.7HZ J(B,G)=-1.1HZ J(C,G)=6.5HZ J(C,F)=-1.5HZ J(D,E)=2.1HZ J(D,J)=-1.6HZ J(E,J)=-1.2HZ
Hz ppm Int.2327.03 5.823 51 2320.31 5.806 33 2318.48 5.802 31 2316.89 5.798 84 2312.99 5.788 31 2311.77 5.785 54 2310.06 5.781 87 2306.40 5.772 46 2305.05 5.768 36 2303.22 5.764 66 2299.80 5.755 65 2297.61 5.750 43 2296.51 5.747 69 2295.29 5.744 42 2293.09 5.738 35 2289.79 5.730 37 2240.84 5.608 44 2235.84 5.595 45 2234.38 5.591 83 2233.03 5.588 43 2227.91 5.575 46 2226.56 5.572 32 2225.59 5.569 31 2220.46 5.557 35 2219.12 5.553 58 2217.65 5.549 31 2212.65 5.537 32 2010.01 5.030 43 2008.42 5.026 93 2006.35 5.021 94 2004.76 5.017 46 1992.92 4.987 41 1991.33 4.983 86 1989.26 4.978 89 1987.67 4.974 51 1985.84 4.969 54 1984.62 4.966 90 1983.64 4.964 72 1982.54 4.961 75 1981.45 4.958 40 1975.71 4.944 50 1974.49 4.941 88 1973.39 4.938 67 1972.41 4.936 73 1971.19 4.933 39 1804.81 4.516 184 1803.83 4.514 173 1798.34 4.500 177 1797.36 4.498 169 840.09 2.103 45 839.11 2.100 44 833.13 2.085 147 824.83 2.064 220 822.51 2.059 88 819.46 2.051 1000 812.87 2.034 61 811.52 2.031 70 810.06 2.027 49 610.23 1.527 44 602.54 1.508 111 595.21 1.490 166 591.43 1.480 33 587.52 1.471 97 580.32 1.453 38
in CDCl3
liquid film
