1-(o-tolyl)-6-hepten-1-one(83845-35-6) MS
Product Name1-(o-tolyl)-6-hepten-1-one
CAS83845-35-6
Molecular FormulaC14H18O
Molecular Weight202.29212
InChIInChI=1S/C14H18O/c1-3-4-5-6-11-14(15)13-10-8-7-9-12(13)2/h3,7-10H,1,4-6,11H2,2H3
InChIKey JGESZXILRDTUDW-UHFFFAOYSA-N
SmilesC(C1=CC=CC=C1C)(=O)CCCCC=C
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MassMS-IW-9219 1-(o-tolyl)-6-hepten-1-one C14H18O (Mass of molecular ion: 202)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.6 29.0 1.0 39.0 3.9 41.0 4.2 51.0 1.2 55.0 3.8 63.0 1.3 65.0 8.3 77.0 1.0 89.0 1.7 90.0 1.3 91.0 30.4 92.0 2.5 119.0 100.0 120.0 8.8 134.0 10.2 135.0 1.1 145.0 1.1 147.0 5.1 160.0 1.2 187.0 2.4 202.0 3.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H18 O 0.038 g : 0.5 ml CDCl3 1-(o-tolyl)-6-hepten-1-one 
Assign. Shift(ppm)
A 7.610 B 7.351 C 7.25 D 7.24 E 5.807 F 5.015 G 4.953 J 2.889 K 2.483 L 2.094 M 1.721 N 1.464
Hz ppm Int.3044.68 7.619 129 3036.87 7.599 138 2946.90 7.374 54 2945.43 7.371 57 2939.33 7.355 149 2931.88 7.337 107 2930.42 7.333 100 2902.71 7.264 102 2902.10 7.262 98 2895.02 7.244 304 2887.94 7.227 174 2887.33 7.225 174 2341.67 5.860 33 2334.96 5.843 68 2331.42 5.834 38 2328.25 5.826 38 2324.71 5.817 104 2317.99 5.801 106 2314.33 5.791 42 2311.16 5.783 41 2307.62 5.775 79 2301.03 5.758 39 2015.01 5.042 56 2013.43 5.038 122 2011.35 5.033 123 2009.77 5.029 58 1997.92 5.000 51 1996.34 4.996 109 1994.26 4.991 113 1992.68 4.987 55 1986.69 4.972 63 1985.47 4.969 119 1984.50 4.966 99 1983.40 4.963 102 1982.30 4.961 54 1976.56 4.946 61 1975.34 4.943 113 1974.37 4.941 94 1973.27 4.938 96 1972.05 4.935 49 1162.23 2.909 260 1154.91 2.890 369 1147.46 2.872 271 992.43 2.484 1000 849.00 2.125 41 847.66 2.122 67 846.31 2.118 46 840.45 2.103 150 833.50 2.086 149 827.51 2.071 49 826.17 2.068 74 824.83 2.064 46 703.13 1.760 54 695.80 1.742 139 692.75 1.734 46 687.99 1.722 174 680.18 1.702 125 672.85 1.684 68 599.49 1.501 59 593.99 1.487 60 591.67 1.481 143 590.21 1.477 64 586.91 1.469 72 584.23 1.462 178 582.40 1.458 78 578.98 1.449 49 576.54 1.443 107 569.09 1.424 40
in CDCl3
