2,4,4-TRIMETHYLCYCLOPENTANONE(4694-12-6) MS
Product Name2,4,4-TRIMETHYLCYCLOPENTANONE
CAS4694-12-6
Molecular FormulaC8H14O
Molecular Weight126.2
InChIInChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3
InChIKey OXTQEWUBDTVSFB-UHFFFAOYSA-N
SmilesC1(=O)CC(C)(C)CC1C
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MassMS-IW-9713 2,4,4-trimethylcyclopentanone C8H14O (Mass of molecular ion: 126)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.3 18.0 1.8 27.0 11.2 28.0 4.3 29.0 8.2 38.0 1.1 39.0 17.0 40.0 4.6 41.0 45.6 42.0 25.9 43.0 9.9 50.0 1.2 51.0 2.4 52.0 1.1 53.0 5.2 54.0 1.3 55.0 33.7 56.0 68.6 57.0 12.4 58.0 1.6 65.0 2.0 67.0 4.3 68.0 1.7 69.0 52.7 70.0 11.8 71.0 1.9 77.0 3.1 79.0 2.1 81.0 1.7 82.0 1.9 83.0 100.0 84.0 15.2 85.0 1.3 91.0 8.0 92.0 1.8 93.0 5.3 95.0 1.3 97.0 1.6 105.0 1.0 106.0 1.5 108.0 1.8 109.0 1.9 111.0 9.6 112.0 1.0 126.0 30.1 127.0 3.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O 0.05 ml : 0.5 ml CDCl3 2,4,4-trimethylcyclopentanone 
Assign. Shift(ppm)
A 2.403 B *1 2.145 C *2 2.037 D *1 2.040 E *2 1.407 F *3 1.177 G 1.097 J *3 1.074
Hz ppm Int.971.56 2.432 36 965.94 2.417 33 964.48 2.414 57 963.13 2.410 39 961.43 2.406 35 959.96 2.403 44 957.52 2.396 46 956.05 2.393 40 954.35 2.388 37 953.00 2.385 61 951.54 2.381 40 945.92 2.367 42 944.46 2.364 36 872.31 2.183 47 870.85 2.180 57 870.12 2.178 62 868.65 2.174 52 854.00 2.137 96 851.93 2.132 133 850.34 2.128 110 827.15 2.070 68 824.95 2.065 69 821.17 2.055 215 818.73 2.049 83 816.41 2.043 67 814.58 2.039 81 812.26 2.033 72 806.03 2.017 69 803.47 2.011 137 574.10 1.437 88 562.01 1.407 131 549.93 1.377 75 470.70 1.178 1000 442.14 1.107 724 435.06 1.089 712 432.62 1.083 107 429.44 1.075 784
in CDCl3
liquid film
