Acetylacetaldehyde dimethyl acetal(5436-21-5) IR2
Product NameAcetylacetaldehyde dimethyl acetal
CAS5436-21-5
Molecular FormulaC6H12O3
Molecular Weight132.16
InChIInChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
InChIKey PJCCSZUMZMCWSX-UHFFFAOYSA-N
SmilesCC(=O)CC(OC)OC
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MassMS-NW-1041 4,4-dimethoxy-2-butanone C6H12O3 (Mass of molecular ion: 132)
Source Temperature: 250 °C Sample Temperature: 130 °C Reservoir, 75 eV
14.0 1.2 15.0 10.7 18.0 2.0 26.0 1.2 27.0 5.0 28.0 2.6 29.0 6.5 31.0 11.7 32.0 3.1 33.0 1.4 39.0 1.5 41.0 1.3 42.0 4.4 43.0 100.0 44.0 2.5 45.0 1.3 47.0 11.4 53.0 1.0 57.0 1.6 58.0 7.0 59.0 6.4 71.0 1.5 75.0 52.5 76.0 1.9 85.0 24.2 86.0 1.2 89.0 1.1 100.0 3.3 101.0 12.2 117.0 9.4 132.0 1.4
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C6 H12 O3 0.04 ml : 0.5 ml CDCl3 4,4-dimethoxy-2-butanone 
Assign. Shift(ppm)
A 4.791 B 3.362 C 2.741 D 2.185
Hz ppm Int.434.81 4.855 30 429.25 4.793 63 423.69 4.731 33 301.06 3.362 1000 248.25 2.772 96 242.69 2.710 89 195.69 2.186 349
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1H NMR 300 MHz C6 H12 O3 in CCl4 4,4-dimethoxy-2-butanone Parameter ppm Hz
D(A) 2.08 D(B) 2.58 D(C) 4.65 J(B,C) 5.6 D(D) 3.27 GEORGE,W.O. & MANSELL,V.G. J.CHEM.SOC. B 1968, 132
Hz ppm Int.1400.62 4.669 41 1395.02 4.650 83 1389.44 4.631 43 981.00 3.270 1000 776.80 2.589 169 771.20 2.571 166 624.00 2.080 500
in CDCl3
CCl4 solution
liquid film
