Diacetone Alcohol(123-42-2) Raman
Product NameDiacetone Alcohol
CAS123-42-2
Molecular FormulaC6H12O2
Molecular Weight116.16
InChIInChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChIKey SWXVUIWOUIDPGS-UHFFFAOYSA-N
SmilesCC(=O)CC(O)(C)C
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MassMS-NW-1233 4-hydroxy-4-methyl-2-pentanone C6H12O2 (Mass of molecular ion: 116)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.6 15.0 12.7 18.0 1.2 26.0 1.4 27.0 4.4 28.0 3.8 29.0 2.9 31.0 7.6 39.0 3.6 41.0 5.8 42.0 3.4 43.0 100.0 44.0 2.4 55.0 1.9 56.0 3.4 57.0 1.1 58.0 21.0 59.0 38.1 60.0 1.4 83.0 2.0 98.0 3.2 101.0 12.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H12 O2 0.04 ml : 0.5 ml CDCl3 4-hydroxy-4-methyl-2-pentanone 
Assign. Shift(ppm)
A 3.81 B 2.64 C 2.18 D 1.256
Hz ppm Int.341.00 3.808 65 236.13 2.637 217 195.44 2.183 502 114.50 1.279 25 112.50 1.257 1000
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
