Paraldehyde(123-63-7) 1H NMR
Product NameParaldehyde
CAS123-63-7
Molecular FormulaC6H12O3
Molecular Weight132.16
InChIInChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
InChIKey SQYNKIJPMDEDEG-UHFFFAOYSA-N
SmilesO1C(C)OC(C)OC1C
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MassMS-NW-5538 2,4,6-trimethyl-1,3,5-trioxane C6H12O3 (Mass of molecular ion: 132)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 2.4 15.0 9.1 16.0 1.0 19.0 1.3 26.0 1.8 27.0 3.3 28.0 1.7 29.0 19.6 42.0 3.5 43.0 53.1 44.0 14.7 45.0 100.0 46.0 2.3 87.0 8.7 89.0 13.3 117.0 4.5 131.0 2.2
parameter in CCl4 CH3(EQ-EQ-EQ)
parameter in CCl4 CH3(EQ-EQ-AX)
parameter in CDCl3
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1H NMR 300 MHz C6 H12 O3 in CCl4 2,4,6-trimethyl-1,3,5-trioxane 
Parameter ppm Hz
D(A) 4.92 D(B) 1.26 J(A,B) 5.1 JUNGNICKEL,J.L. & REILLY,C.A. J.MOL.SPECTROSC. 16, 135 (1965)
Hz ppm Int.1483.68 4.946 83 1478.60 4.929 248 1473.49 4.912 251 1468.41 4.895 85 380.56 1.269 1000 375.48 1.252 991
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1H NMR 300 MHz C6 H12 O3 in CCl4 2,4,6-trimethyl-1,3,5-trioxane Parameter ppm Hz
D(A) 5.21 D(B) 1.24 J(A,B) 5.0 D(C) 5.28 D(D) 1.39 J(C,D) 5.8 JUNGNICKEL,J.L. & REILLY,C.A. J.MOL.SPECTROSC. 16, 135 (1965)
Hz ppm Int.1592.71 5.309 41 1586.94 5.290 124 1581.13 5.270 125 1575.32 5.251 44 1570.51 5.235 84 1565.54 5.218 249 1560.54 5.202 251 1555.57 5.185 85 419.91 1.400 500 414.11 1.380 495 374.52 1.248 1000 369.52 1.232 992
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1H NMR 300 MHz C6 H12 O3 0.04 ml : 0.5 ml CDCl3 2,4,6-trimethyl-1,3,5-trioxane Parameter ppm Hz
D(A) 4.207 D(B) 0.552 J(A,B) 5.16
Hz ppm Int.1269.87 4.233 83 1264.73 4.216 248 1259.56 4.199 251 1254.43 4.181 85 168.17 0.561 1000 163.04 0.543 991
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
