Ethyl 4-oxocyclohexanecarboxylate(17159-79-4) MS
Product NameEthyl 4-oxocyclohexanecarboxylate
CAS17159-79-4
Molecular FormulaC9H14O3
Molecular Weight170.21
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7H,2-6H2,1H3
InChIKey ZXYAWONOWHSQRU-UHFFFAOYSA-N
SmilesC1(C(OCC)=O)CCC(=O)CC1
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MassMS-IW-9520 ethyl 4-oxocyclohexanecarboxylate C9H14O3 (Mass of molecular ion: 170)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
14.0 1.1 15.0 3.2 17.0 1.0 18.0 4.6 25.0 1.0 26.0 8.7 27.0 40.2 28.0 22.2 29.0 60.5 30.0 1.7 31.0 4.1 38.0 2.0 39.0 28.0 40.0 6.8 41.0 66.7 42.0 41.3 43.0 18.8 44.0 4.1 45.0 6.2 50.0 2.0 51.0 3.2 52.0 2.9 53.0 8.1 54.0 13.6 55.0 100.0 56.0 8.7 57.0 5.1 58.0 5.2 59.0 1.0 60.0 3.3 61.0 1.7 65.0 1.7 66.0 1.4 67.0 8.7 68.0 18.8 69.0 51.8 70.0 25.7 71.0 6.0 72.0 1.8 73.0 15.2 77.0 1.9 78.0 1.9 79.0 4.3 80.0 1.2 81.0 3.1 82.0 3.6 83.0 3.7 85.0 25.9 86.0 39.8 87.0 3.8 88.0 4.4 94.0 1.2 95.0 6.8 96.0 94.4 97.0 72.4 98.0 6.6 99.0 3.1 100.0 1.3 101.0 10.7 106.0 1.1 108.0 1.5 113.0 8.9 114.0 98.2 115.0 7.6 124.0 6.1 125.0 34.7 126.0 2.9 127.0 1.0 128.0 1.6 141.0 7.3 142.0 24.1 143.0 2.0 170.0 25.6 171.0 3.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H14 O3 0.05 ml : 0.5 ml CDCl3 ethyl 4-oxocyclohexanecarboxylate 
Assign. Shift(ppm)
A 4.182 B 2.768 C 2.47 D 2.37 E 2.22 F 2.03 G 1.285
Hz ppm Int.1682.01 4.209 189 1674.80 4.191 513 1667.72 4.173 515 1660.52 4.155 186 1116.09 2.793 72 1110.35 2.779 79 1106.32 2.769 143 1102.42 2.759 81 1096.56 2.744 78 995.85 2.492 113 991.33 2.481 64 990.23 2.478 76 986.69 2.469 109 985.47 2.466 100 981.08 2.455 211 976.44 2.444 99 975.59 2.442 105 962.52 2.409 113 956.67 2.394 127 951.78 2.382 122 946.78 2.370 152 941.89 2.357 67 936.89 2.345 63 930.91 2.330 76 896.12 2.243 99 895.14 2.240 72 892.09 2.233 93 890.99 2.230 83 889.04 2.225 76 887.94 2.222 81 886.72 2.219 85 882.45 2.209 128 879.52 2.201 84 878.30 2.198 117 828.74 2.074 77 823.61 2.061 71 818.73 2.049 106 813.84 2.037 111 808.96 2.025 71 804.20 2.013 88 799.44 2.001 67 520.87 1.304 578 513.79 1.286 1000 506.59 1.268 548
in CDCl3
liquid film
