TRANS,TRANS,CIS-1,5,9-CYCLODODECATRIENE(706-31-0) 1H NMR
Product NameTRANS,TRANS,CIS-1,5,9-CYCLODODECATRIENE
CAS706-31-0
Molecular FormulaC12H18
Molecular Weight162.27
InChIInChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7+,10-8+
InChIKey ZOLLIQAKMYWTBR-RYMQXAEESA-N
SmilesC1CCC=CCCC=CCCC=1 |c:3,t:7,11|
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MassMS-NW-0887 cis,trans,trans-1,5,9-cyclododecatriene C12H18 (Mass of molecular ion: 162)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 15.7 28.0 6.5 29.0 4.7 38.0 1.0 39.0 37.0 40.0 4.1 41.0 30.9 42.0 1.7 50.0 1.6 51.0 5.4 52.0 3.3 53.0 13.8 54.0 100.0 55.0 8.8 63.0 1.7 65.0 8.3 66.0 12.5 67.0 52.3 68.0 3.7 77.0 11.9 78.0 9.4 79.0 59.0 80.0 41.9 81.0 7.7 82.0 1.0 91.0 21.5 92.0 10.0 93.0 38.1 94.0 10.4 95.0 6.1 96.0 1.3 105.0 9.4 106.0 6.8 107.0 6.0 108.0 6.2 119.0 18.6 120.0 10.6 121.0 10.3 122.0 1.0 133.0 20.5 134.0 16.9 135.0 2.1 147.0 3.7 161.0 1.3 162.0 7.9 163.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H18 0.05 ml : 0.5 ml CDCl3 cis,trans,trans-1,5,9-cyclododecatriene 
Assign. Shift(ppm)
A 5.306 B *1 5.208 C *1 5.070 D *2 2.10 E *2 2.06 F *2 2.02
Hz ppm Int.2136.35 5.346 48 2125.37 5.319 294 2120.61 5.307 395 2115.60 5.294 293 2104.61 5.267 56 2098.02 5.250 115 2094.73 5.242 49 2090.82 5.232 203 2083.01 5.213 226 2075.56 5.194 326 2068.60 5.177 184 2036.74 5.097 156 2032.59 5.086 252 2030.64 5.082 194 2028.08 5.075 149 2021.73 5.059 109 2017.21 5.048 155 2012.94 5.037 93 840.58 2.104 434 809.33 2.026 1000 806.15 2.018 814 802.86 2.009 961
in CDCl3
liquid film
4880 A,200 M,liquid
