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3-Dimethylaminoacrolein
3-Dimethylaminoacrolein ID: API-42833
CAS:927-63-9
Supplier:APIchem

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SMILES:O=C/C=C/N(C)C	ChemMol.com
FORMULA: C5H9NO
MASS: 99.1311
EXACT MASS: 99.0684139
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    3.4641     0.0000 
   C   3    4.3589     1.0000     0.0000 
   C   4    3.6055     1.0000     1.7320     0.0000 
   C   5    2.6458     1.0000     1.7320     1.7320     0.0000 
   C   6    1.7320     1.7321     2.6458     2.0000     1.0001     0.0000 
   C   7    1.0000     2.6458     3.4641     3.0000     1.7321     1.0000 
   H   8    4.6402     1.1766     0.6200     1.5200     2.1114     2.9083 
   H   9    4.9339     1.6199     0.6200     2.2900     2.2900     3.2380 
   H  10    4.1517     1.1766     0.6200     2.1114     1.5200     2.5121 
   H  11    3.0148     1.1766     2.1114     0.6200     1.5200     1.4956 
   H  12    3.8242     1.6200     2.2901     0.6200     2.2901     2.3716 
   H  13    4.2047     1.1766     1.5200     0.6200     2.1114     2.5559 
   H  14    2.8292     1.4158     1.8396     2.2901     0.6200     1.4158 
   H  15    1.8396     1.8397     2.8292     1.7733     1.4158     0.6200 
   H  16    1.4158     2.8292     3.5191     3.3533     1.8397     1.4158 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.8121     0.0000 
   H   9    4.0130     0.8768     0.0000 
   H  10    3.1995     1.2399     0.8768     0.0000 
   H  11    2.4825     2.0379     2.7144     2.3520     0.0000 
   H  12    3.3533     1.9721     2.8059     2.7145     0.8768     0.0000 
   H  13    3.5505     1.1121     1.9721     2.0379     1.2400     0.8768 
   H  14    1.8397     2.3470     2.2900     1.4244     2.1342     2.8736 
   H  15    1.4158     2.9660     3.4457     2.8250     1.1752     2.0000 
   H  16    0.6200     3.9474     4.0130     3.1552     2.8995     3.7759 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.5889     0.0000 
   H  15    2.3826     1.9436     0.0000 
   H  16    3.8536     1.7321     1.9436     0.0000 



ATOMIC CHARGES
   O   1   -0.2962776215
   N   2   -0.3416772229
   C   3   -0.0001448275
   C   4   -0.0001448275
   C   5   -0.0054750187
   C   6   -0.0087912864
   C   7    0.1442743291
   H   8    0.0427370857
   H   9    0.0427370857
   H  10    0.0427370857
   H  11    0.0427370857
   H  12    0.0427370857
   H  13    0.0427370857
   H  14    0.0780719093
   H  15    0.0661856646
   H  16    0.1075563873


BOND ANGLES
   3    2    4   C3  Npl   C3    120.001
   3    2    5   C3  Npl   C2    119.999
   4    2    5   C3  Npl   C2    120.001
   2    3    8  Npl   C3   HC     90.001
   2    3    9  Npl   C3   HC    179.974
   2    3   10  Npl   C3   HC     89.999
   8    3    9   HC   C3   HC     90.000
   8    3   10   HC   C3   HC    179.974
   9    3   10   HC   C3   HC     90.000
   2    4   11  Npl   C3   HC     90.000
   2    4   12  Npl   C3   HC    179.974
   2    4   13  Npl   C3   HC     90.000
  11    4   12   HC   C3   HC     90.000
  11    4   13   HC   C3   HC    179.974
  12    4   13   HC   C3   HC     90.000
   2    5    6  Npl   C2   C2    120.001
   2    5   14  Npl   C2   HC    120.001
   6    5   14   C2   C2   HC    119.998
   5    6    7   C2   C2   C2    120.001
   5    6   15   C2   C2   HC    119.998
   7    6   15   C2   C2   HC    120.001
   1    7    6   O2   C2   C2    119.999
   1    7   16   O2   C2   HC    120.001
   6    7   16   C2   C2   HC    120.001


TORSION ANGLES
   4    2    3    8      0.026
   4    2    3    9    179.974
   4    2    3   10    179.974
   5    2    3    8    179.974
   5    2    3    9      0.026
   5    2    3   10      0.026
   3    2    4   11    179.974
   3    2    4   12    180.000
   3    2    4   13      0.026
   5    2    4   11      0.026
   5    2    4   12    180.000
   5    2    4   13    179.974
   3    2    5    6    179.974
   3    2    5   14      0.026
   4    2    5    6      0.026
   4    2    5   14    179.974
   2    5    6    7    179.974
   2    5    6   15      0.026
  14    5    6    7      0.026
  14    5    6   15    179.974
   5    6    7    1    179.974
   5    6    7   16      0.026
  15    6    7    1      0.026
  15    6    7   16    179.974