2,2,4-TRIMETHYLCYCLOPENTANONE(28056-54-4) IR1
Product Name2,2,4-TRIMETHYLCYCLOPENTANONE
CAS28056-54-4
Molecular FormulaC8H14O
Molecular Weight126.2
InChIInChI=1S/C8H14O/c1-6-4-7(9)8(2,3)5-6/h6H,4-5H2,1-3H3
InChIKey PJXIBUIXCXSNCM-UHFFFAOYSA-N
SmilesC1(=O)CC(C)CC1(C)C
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MassMS-IW-9712 2,2,4-trimethylcyclopentanone C8H14O (Mass of molecular ion: 126)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.8 27.0 8.0 28.0 3.4 29.0 5.6 38.0 1.1 39.0 16.1 40.0 4.3 41.0 40.1 42.0 11.7 43.0 8.1 50.0 1.0 51.0 2.2 52.0 1.0 53.0 3.6 54.0 1.2 55.0 17.7 56.0 100.0 57.0 8.9 65.0 2.1 67.0 4.2 68.0 2.3 69.0 37.8 70.0 6.1 71.0 4.1 77.0 4.0 79.0 2.5 81.0 1.7 82.0 12.6 83.0 18.3 84.0 7.9 85.0 1.0 91.0 9.4 92.0 1.0 93.0 11.8 94.0 1.0 97.0 1.9 105.0 2.0 106.0 3.6 107.0 1.1 108.0 5.8 109.0 3.1 111.0 24.7 112.0 2.0 126.0 22.2 127.0 2.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O 0.05 ml : 0.5 ml CDCl3 2,2,4-trimethylcyclopentanone 
Assign. Shift(ppm)
A *1 2.496 B 2.270 C *2 1.977 D *1 1.823 E *2 1.362 F 1.123 G *3 1.073 J *3 1.015
Hz ppm Int.1012.57 2.534 48 1010.38 2.529 49 1005.13 2.516 56 1002.93 2.510 55 994.26 2.488 54 991.94 2.483 55 986.82 2.470 65 984.50 2.464 64 922.36 2.308 30 917.48 2.296 39 916.02 2.293 30 911.01 2.280 60 910.03 2.278 43 904.66 2.264 50 903.69 2.262 54 899.78 2.252 36 898.68 2.249 31 897.34 2.246 38 892.46 2.234 31 801.03 2.005 53 798.83 1.999 53 794.80 1.989 49 792.60 1.984 49 788.33 1.973 59 786.13 1.968 58 782.23 1.958 53 779.91 1.952 51 742.68 1.859 127 731.45 1.831 114 724.24 1.813 113 713.01 1.785 101 556.03 1.392 88 544.07 1.362 112 531.98 1.332 75 451.90 1.131 628 445.43 1.115 604 429.08 1.074 1000 405.88 1.016 852
in CDCl3
liquid film
