Acrolein diethyl acetal(3054-95-3) ¹³C NMR

Product NameAcrolein diethyl acetal

CAS 3054-95-3

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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Mass

MS-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

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