1-Adamantyl methyl ketone(1660-04-4) IR2
Product Name1-Adamantyl methyl ketone
CAS1660-04-4
Molecular FormulaC12H18O
Molecular Weight178.27
InChIInChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKey DACIGVIOAFXPHW-UHFFFAOYSA-N
SmilesC(=O)(C12CC3CC(CC(C3)C1)C2)C
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MassMS-NW-9169 1-adamantyl methyl ketone C12H18O (Mass of molecular ion: 178)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.6 29.0 1.4 39.0 2.8 41.0 5.2 43.0 9.7 53.0 2.1 55.0 3.9 65.0 1.5 67.0 8.3 69.0 2.3 77.0 4.6 78.0 1.2 79.0 20.2 80.0 1.7 81.0 6.0 91.0 4.2 92.0 1.2 93.0 19.5 94.0 1.8 105.0 1.0 107.0 8.2 135.0 100.0 136.0 11.0 160.0 1.1 178.0 5.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H18 O 0.033 g : 0.5 ml CDCl3 1-adamantyl methyl ketone 
Assign. Shift(ppm)
A 2.096 B 2.047 C 1.807 D *1 1.75 E *1 1.69
Hz ppm Int.840.33 2.103 40 837.89 2.097 1000 826.05 2.067 32 818.24 2.048 96 723.63 1.811 321 720.83 1.804 294 707.76 1.771 45 695.07 1.740 101 680.54 1.703 101 679.08 1.700 93 676.64 1.694 56 668.21 1.672 42 664.43 1.663 24
in CDCl3
KBr disc
nujol mull
