4-Ethylcyclohexanone(5441-51-0) MS
Product Name4-Ethylcyclohexanone
CAS5441-51-0
Molecular FormulaC8H14O
Molecular Weight126.2
InChIInChI=1S/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3
InChIKey OKSDJGWHKXFVME-UHFFFAOYSA-N
SmilesC1(=O)CCC(CC)CC1
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MassMS-IW-1781 4-ethylcyclohexanone C8H14O (Mass of molecular ion: 126)
Source Temperature: 250 °C Sample Temperature: 160 °C Reservoir, 75 eV
26.0 1.4 27.0 16.1 28.0 7.8 29.0 12.3 38.0 1.1 39.0 17.8 40.0 3.6 41.0 45.6 42.0 22.0 43.0 51.8 44.0 1.7 50.0 1.0 51.0 1.9 52.0 1.0 53.0 6.1 54.0 5.1 55.0 100.0 56.0 25.4 57.0 7.6 65.0 1.1 67.0 9.0 68.0 2.8 69.0 32.1 70.0 33.5 71.0 15.7 72.0 1.7 78.0 4.4 79.0 12.3 80.0 1.6 81.0 1.5 82.0 10.9 83.0 8.3 84.0 23.1 85.0 1.6 93.0 8.8 97.0 50.4 98.0 17.7 99.0 1.3 108.0 7.5 111.0 4.2 126.0 42.2 127.0 3.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O 0.05 ml : 0.5 ml CDCl3 4-ethylcyclohexanone 
Assign. Shift(ppm)
A 2.38 to 2.30 B 2.065 C 1.636 D 1.38 E 1.359 F 0.952 ASSIGNED BY C-H COSY.
Hz ppm Int.956.42 2.394 45 954.96 2.390 59 950.81 2.380 83 946.04 2.368 418 941.04 2.355 478 937.26 2.346 264 935.42 2.341 250 928.47 2.324 215 919.80 2.302 49 914.18 2.288 66 840.21 2.103 39 836.91 2.095 96 833.98 2.087 146 831.05 2.080 136 828.25 2.073 114 826.05 2.067 97 823.12 2.060 119 821.90 2.057 129 820.56 2.054 145 817.75 2.047 144 811.65 2.031 46 669.92 1.677 34 666.26 1.668 49 662.23 1.658 60 658.94 1.649 73 655.40 1.640 96 651.98 1.632 76 648.68 1.624 73 644.53 1.613 68 641.11 1.605 49 637.70 1.596 39 572.75 1.434 77 567.02 1.419 74 560.79 1.404 152 556.76 1.394 184 555.54 1.391 158 549.44 1.375 409 542.11 1.357 476 535.16 1.340 323 531.01 1.329 76 527.83 1.321 118 387.57 0.970 602 380.25 0.952 1000 372.56 0.933 489
in CDCl3
liquid film
