cis-3-Hexenyl phenylacetate(42436-07-7) MS
Product Namecis-3-Hexenyl phenylacetate
CAS42436-07-7
Molecular FormulaC14H18O2
Molecular Weight218.29
InChIInChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-
InChIKey FJKFIIYSBXHBCT-ARJAWSKDSA-N
SmilesC1(CC(OCC/C=C\CC)=O)=CC=CC=C1
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MassMS-NW-9472 cis-3-hexenyl phenylacetate C14H18O2 (Mass of molecular ion: 218)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.0 29.0 2.3 39.0 5.1 41.0 11.9 43.0 1.2 51.0 1.3 53.0 1.8 54.0 2.6 55.0 12.4 63.0 1.4 65.0 8.4 67.0 46.5 68.0 2.8 69.0 1.7 81.0 3.4 82.0 100.0 83.0 7.3 89.0 2.1 90.0 1.8 91.0 72.6 92.0 6.9 119.0 4.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H18 O2 0.05 ml : 0.5 ml CDCl3 cis-3-hexenyl phenylacetate 
Assign. Shift(ppm)
A 7.29 B 7.26 C 7.23 D 5.475 E 5.273 F 4.072 G 3.588 J 2.348 K 2.016 L 0.945
Hz ppm Int.2915.89 7.297 240 2914.55 7.293 218 2909.18 7.280 385 2908.33 7.278 380 2906.74 7.274 252 2906.25 7.272 249 2904.42 7.268 477 2898.07 7.252 235 2897.34 7.250 190 2889.89 7.232 162 2201.66 5.509 36 2195.92 5.495 38 2194.34 5.491 72 2192.63 5.487 53 2190.92 5.483 50 2189.09 5.478 35 2187.13 5.473 42 2185.18 5.468 62 2183.59 5.464 96 2182.13 5.461 53 2176.39 5.446 50 2119.51 5.304 46 2113.65 5.289 49 2112.18 5.286 94 2110.47 5.281 63 2108.64 5.277 41 2106.57 5.272 35 2104.86 5.267 50 2103.03 5.263 58 2101.32 5.258 75 2099.73 5.254 42 2093.99 5.240 37 1634.52 4.090 297 1627.56 4.073 598 1620.61 4.056 312 1434.08 3.589 853 949.83 2.377 62 949.10 2.375 62 948.36 2.373 65 942.87 2.360 163 942.14 2.358 171 941.41 2.356 183 935.67 2.342 174 934.81 2.340 172 934.08 2.338 178 928.71 2.324 66 927.98 2.322 63 927.12 2.320 66 820.19 2.053 33 814.09 2.038 116 813.35 2.036 110 812.62 2.034 120 806.64 2.019 171 805.91 2.017 167 805.18 2.015 181 799.32 2.001 125 798.58 1.999 119 797.73 1.997 132 791.87 1.982 36 791.02 1.980 34 790.28 1.978 37 385.38 0.965 526 377.81 0.946 1000 370.24 0.927 527
in CDCl3
liquid film
