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2-Ethylacrylaldehyde
2-Ethylacrylaldehyde ID: API-42803
CAS:922-63-4
Supplier:APIchem

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SMILES:O=CC(=C)CC	ChemMol.com
FORMULA: C5H8O
MASS: 84.1164
EXACT MASS: 84.0575149
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.6458     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    3.4641     1.0000     1.7320     0.0000 
   C   5    1.0000     1.7321     1.0001     2.6458     0.0000 
   C   6    2.0000     1.7320     1.0000     2.0000     1.7321     0.0000 
   H   7    2.4059     0.6200     1.0812     1.5968     1.4155     2.0295 
   H   8    3.1512     0.6199     1.5967     1.0812     2.1829     2.3450 
   H   9    3.8121     1.1766     2.1114     0.6200     2.9083     2.5557 
   H  10    4.0130     1.6199     2.2900     0.6200     3.2380     2.3715 
   H  11    3.1995     1.1766     1.5200     0.6200     2.5121     1.4955 
   H  12    1.4158     1.8397     1.4158     2.8292     0.6200     2.2901 
   H  13    2.6200     1.8397     1.4158     1.7732     2.2901     0.6200 
   H  14    1.7732     2.2901     1.4158     2.6200     1.8397     0.6201 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7971     0.0000 
   H   9    1.6344     0.8924     0.0000 
   H  10    2.2128     1.6309     0.8768     0.0000 
   H  11    1.7880     1.5200     1.2399     0.8768     0.0000 
   H  12    1.3414     2.1355     2.9660     3.4457     2.8250     0.0000 
   H  13    2.2860     2.3980     2.3825     2.0000     1.1752     2.8059 
   H  14    2.4959     2.9097     3.1721     2.9788     2.1060     2.4522 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2960526817
   C   2   -0.0280548043
   C   3   -0.0155159405
   C   4   -0.0611853245
   C   5    0.1456879061
   C   6   -0.0924750858
   H   7    0.0311300037
   H   8    0.0311300037
   H   9    0.0232884344
   H  10    0.0232884344
   H  11    0.0232884344
   H  12    0.1077836212
   H  13    0.0538434994
   H  14    0.0538434994


BOND ANGLES
   3    2    4   C2   C3   C3    119.999
   3    2    7   C2   C3   HC     79.993
   3    2    8   C2   C3   HC    160.002
   4    2    7   C3   C3   HC    160.009
   4    2    8   C3   C3   HC     80.000
   7    2    8   HC   C3   HC     80.009
   2    3    5   C3   C2   C2    120.001
   2    3    6   C3   C2   C2    120.001
   5    3    6   C2   C2   C2    119.998
   2    4    9   C3   C3   HC     90.001
   2    4   10   C3   C3   HC    179.974
   2    4   11   C3   C3   HC     89.999
   9    4   10   HC   C3   HC     90.000
   9    4   11   HC   C3   HC    179.974
  10    4   11   HC   C3   HC     90.000
   1    5    3   O2   C2   C2    120.001
   1    5   12   O2   C2   HC    120.001
   3    5   12   C2   C2   HC    119.998
   3    6   13   C2   C2   HC    120.002
   3    6   14   C2   C2   HC    119.997
  13    6   14   HC   C2   HC    120.001


TORSION ANGLES
   4    2    3    5    179.974
   4    2    3    6      0.026
   7    2    3    5      0.026
   7    2    3    6    179.974
   8    2    3    5      0.026
   8    2    3    6    179.974
   3    2    4    9    179.974
   3    2    4   10      0.026
   3    2    4   11      0.026
   7    2    4    9      0.026
   7    2    4   10    179.974
   7    2    4   11    179.974
   8    2    4    9      0.026
   8    2    4   10    179.974
   8    2    4   11    179.974
   2    3    5    1    179.974
   2    3    5   12      0.026
   6    3    5    1      0.026
   6    3    5   12    179.974
   2    3    6   13      0.026
   2    3    6   14    179.974
   5    3    6   13    179.974
   5    3    6   14      0.026