1,4-Cyclohexanedione (637-88-7) MS
Product Name1,4-Cyclohexanedione
CAS637-88-7
Molecular FormulaC6H8O2
Molecular Weight112.13
InChIInChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
InChIKey DCZFGQYXRKMVFG-UHFFFAOYSA-N
SmilesC1(=O)CCC(=O)CC1
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MassMS-NW-1978 1,4-cyclohexanedione C6H8O2 (Mass of molecular ion: 112)
Source Temperature: 220 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.6 15.0 1.2 18.0 1.4 26.0 10.1 27.0 26.1 28.0 100.0 29.0 15.6 38.0 1.2 39.0 4.4 40.0 1.3 41.0 4.1 42.0 18.9 43.0 3.3 50.0 1.0 51.0 1.0 53.0 1.7 54.0 2.8 55.0 30.1 56.0 70.4 57.0 23.7 58.0 1.3 67.0 1.9 69.0 2.4 70.0 4.2 83.0 6.2 84.0 3.1 97.0 1.8 108.0 1.0 111.0 1.6 112.0 83.7 113.0 5.7
parameter in CDCl3
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1H NMR 300 MHz C6 H8 O2 0.047 g : 0.5 ml CDCl3 1,4-cyclohexanedione 
Parameter ppm Hz
D(A) 2.718
Hz ppm Int.815.40 2.718 1000
in CDCl3
CCl4 solution
KBr disc
