Acrolein diethyl acetal(3054-95-3) MS
Product NameAcrolein diethyl acetal
CAS3054-95-3
Molecular FormulaC7H14O2
Molecular Weight130.18
InChIInChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
InChIKey MCIPQLOKVXSHTD-UHFFFAOYSA-N
SmilesC=CC(OCC)OCC
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MassMS-NW-0946 acrylaldehyde diethyl acetal C7H14O2 (Mass of molecular ion: 130)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.2 26.0 2.7 27.0 13.7 28.0 5.4 29.0 22.3 30.0 1.0 31.0 7.2 39.0 3.0 41.0 1.5 43.0 2.5 44.0 1.1 45.0 7.8 47.0 17.4 55.0 6.4 56.0 2.5 57.0 100.0 58.0 6.3 73.0 5.5 74.0 2.3 75.0 6.2 85.0 67.3 86.0 8.2 103.0 7.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H14 O2 0.04 ml : 0.5 ml CDCl3 acrylaldehyde diethyl acetal 
Assign. Shift(ppm)
A 5.816 B 5.398 C 5.278 D 4.870 E *1 3.66 F *1 3.49 G 1.22 J(A,B) = 17.3 HZ. J(A,C) = 10.0 HZ. J(A,D) = 4.8 HZ. J(B,C) = 2.2 HZ. J(E,F) = 9.4 HZ. J(E,G) = 7.1 HZ. J(F,G) = 7.0 HZ.
Hz ppm Int.531.38 5.934 33 526.63 5.881 34 524.06 5.852 51 519.25 5.798 58 514.00 5.740 77 509.31 5.687 86 490.94 5.482 54 489.94 5.471 57 488.69 5.457 94 487.81 5.447 92 478.06 5.338 75 477.00 5.327 78 475.81 5.313 50 474.88 5.303 52 473.63 5.289 40 472.56 5.277 46 470.44 5.253 32 468.13 5.227 40 466.94 5.214 45 465.88 5.202 42 464.81 5.190 47 439.31 4.906 41 438.44 4.896 82 437.44 4.885 45 434.63 4.853 41 433.69 4.843 74 432.63 4.831 39 336.81 3.761 47 334.56 3.736 103 329.63 3.681 50 327.38 3.656 191 321.00 3.585 194 320.19 3.576 195 318.63 3.558 35 314.00 3.507 185 313.13 3.497 97 311.50 3.479 53 307.13 3.430 83 304.50 3.400 50 116.19 1.298 456 114.75 1.282 63 113.56 1.268 37 109.19 1.220 1000 107.69 1.203 118 106.50 1.190 64 102.13 1.141 384 100.69 1.125 50
in CDCl3
CCl4 solution
liquid film
