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Ethyl 3-(N,N-dimethylamino)acrylate
Ethyl 3-(N,N-dimethylamino)acrylate ID: API-42817
CAS:924-99-2
Supplier:APIchem

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SMILES:O(CC)C(=O)/C=C\N(C)C	ChemMol.com
FORMULA: C7H13NO2
MASS: 143.1836
EXACT MASS: 143.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    3.0000     1.7320     0.0000 
   C   4    2.6458     2.0000     1.0000     0.0000 
   C   5    4.0001     2.6458     1.0001     1.7321     0.0000 
   C   6    2.6458     1.0000     1.0000     1.7320     1.7321     0.0000 
   C   7    1.0000     2.0000     3.6055     3.4641     4.5826     3.0000 
   C   8    1.7321     1.7320     1.7320     1.0000     2.6458     2.0000 
   C   9    1.7320     3.0000     4.5826     4.3589     5.5678     4.0000 
   C  10    1.0001     1.0000     2.0000     1.7320     3.0000     1.7320 
   H  11    3.1409     2.6200     1.4158     0.6201     1.8397     2.2901 
   H  12    3.2567     1.5678     1.1766     2.1114     1.5201     0.6200 
   H  13    2.6009     0.8743     1.6199     2.2900     2.2901     0.6200 
   H  14    2.0404     0.5572     1.1766     1.5200     2.1115     0.6200 
   H  15    4.0479     2.9083     1.1767     1.5201     0.6200     2.1115 
   H  16    4.6201     3.2380     1.6200     2.2901     0.6200     2.2901 
   H  17    4.0478     2.5121     1.1766     2.1114     0.6200     1.5201 
   H  18    1.0812     1.4332     3.1101     3.1021     4.0630     2.4267 
   H  19    1.5967     2.1944     3.8981     3.8917     4.8385     3.1671 
   H  20    1.8397     2.2901     2.2901     1.4158     3.1408     2.6200 
   H  21    2.1114     3.0634     4.7390     4.6402     5.6973     4.0478 
   H  22    2.2900     3.6200     5.1927     4.9339     6.1810     4.6200 
   H  23    1.5200     3.0634     4.5067     4.1517     5.5055     4.0477 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.4641     0.0000 
   C  10    1.7321     1.0000     2.6458     0.0000 
   H  11    4.0131     1.4158     4.8708     2.2901     0.0000 
   H  12    3.5505     2.5558     4.5475     2.3520     2.5889     0.0000 
   H  13    2.7431     2.3716     3.7289     1.8397     2.8736     0.8768 
   H  14    2.4825     1.4956     3.4769     1.1121     2.1343     1.2399 
   H  15    4.7391     2.5121     5.6973     3.0634     1.4245     2.0379 
   H  16    5.1928     3.2380     6.1810     3.6200     2.2901     1.9721 
   H  17    4.5068     2.9083     5.5055     3.0634     2.3470     1.1121 
   H  18    0.6200     2.4059     1.5968     1.4155     3.6870     2.9559 
   H  19    0.6199     3.1512     1.0812     2.1829     4.4691     3.6570 
   H  20    2.8292     0.6200     3.5191     1.4158     1.6200     3.1721 
   H  21    1.1766     3.8121     0.6200     2.9083     5.1887     4.5475 
   H  22    1.6199     4.0130     0.6200     3.2380     5.4271     5.1662 
   H  23    1.1766     3.1995     0.6200     2.5121     4.6147     4.6312 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    2.7145     2.3521     0.0000 
   H  16    2.8059     2.7145     0.8768     0.0000 
   H  17    1.9721     2.0379     1.2399     0.8768     0.0000 
   H  18    2.1323     1.9516     4.2696     4.6637     3.9441     0.0000 
   H  19    2.7987     2.7306     5.0623     5.4322     4.6867     0.7971 
   H  20    2.9788     2.1060     2.9171     3.7058     3.4624     2.7169 
   H  21    3.6910     3.5858     5.8895     6.2979     5.5678     1.6344 
   H  22    4.3433     4.0948     6.2979     6.7954     6.1249     2.2128 
   H  23    3.8671     3.4769     5.5678     6.1249     5.5127     1.7880 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.3946     0.0000 
   H  21    0.8924     3.9474     0.0000 
   H  22    1.6309     4.0130     0.8768     0.0000 
   H  23    1.5200     3.1552     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4618100317
   O   2   -0.2455796489
   N   3   -0.3415801596
   C   4   -0.0017121418
   C   5   -0.0001434182
   C   6   -0.0001434182
   C   7    0.0899673641
   C   8    0.0361132892
   C   9   -0.0305778495
   C  10    0.3331187018
   H  11    0.0781963196
   H  12    0.0427370912
   H  13    0.0427370912
   H  14    0.0427370912
   H  15    0.0427370912
   H  16    0.0427370912
   H  17    0.0427370912
   H  18    0.0694560314
   H  19    0.0694560314
   H  20    0.0701351150
   H  21    0.0262270894
   H  22    0.0262270894
   H  23    0.0262270894


BOND ANGLES
   7    1   10   C3   O3   C2    120.001
   4    3    5   C2  Npl   C3    119.998
   4    3    6   C2  Npl   C3    120.001
   5    3    6   C3  Npl   C3    120.001
   3    4    8  Npl   C2   C2    120.001
   3    4   11  Npl   C2   HC    119.997
   8    4   11   C2   C2   HC    120.002
   3    5   15  Npl   C3   HC     90.004
   3    5   16  Npl   C3   HC    179.974
   3    5   17  Npl   C3   HC     89.996
  15    5   16   HC   C3   HC     90.000
  15    5   17   HC   C3   HC    179.974
  16    5   17   HC   C3   HC     90.000
   3    6   12  Npl   C3   HC     89.999
   3    6   13  Npl   C3   HC    179.974
   3    6   14  Npl   C3   HC     90.001
  12    6   13   HC   C3   HC     90.000
  12    6   14   HC   C3   HC    179.974
  13    6   14   HC   C3   HC     90.000
   1    7    9   O3   C3   C3    119.999
   1    7   18   O3   C3   HC     79.993
   1    7   19   O3   C3   HC    160.002
   9    7   18   C3   C3   HC    160.009
   9    7   19   C3   C3   HC     80.000
  18    7   19   HC   C3   HC     80.009
   4    8   10   C2   C2   C2    119.999
   4    8   20   C2   C2   HC    120.001
  10    8   20   C2   C2   HC    120.001
   7    9   21   C3   C3   HC     90.001
   7    9   22   C3   C3   HC    179.974
   7    9   23   C3   C3   HC     89.999
  21    9   22   HC   C3   HC     90.000
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     90.000
   1   10    2   O3   C2   O2    119.998
   1   10    8   O3   C2   C2    120.001
   2   10    8   O2   C2   C2    120.001


TORSION ANGLES
  10    1    7    9    179.974
  10    1    7   18      0.026
  10    1    7   19      0.026
   7    1   10    2      0.026
   7    1   10    8    179.974
   5    3    4    8    179.974
   5    3    4   11      0.026
   6    3    4    8      0.026
   6    3    4   11    179.974
   4    3    5   15      0.026
   4    3    5   16    179.974
   4    3    5   17    179.974
   6    3    5   15    179.974
   6    3    5   16      0.026
   6    3    5   17      0.026
   4    3    6   12    179.974
   4    3    6   13    179.974
   4    3    6   14      0.026
   5    3    6   12      0.026
   5    3    6   13      0.026
   5    3    6   14    179.974
   3    4    8   10      0.026
   3    4    8   20    179.974
  11    4    8   10    179.974
  11    4    8   20      0.026
   1    7    9   21    179.974
   1    7    9   22      0.026
   1    7    9   23      0.026
  18    7    9   21      0.026
  18    7    9   22    179.974
  18    7    9   23    179.974
  19    7    9   21      0.026
  19    7    9   22    179.974
  19    7    9   23    179.974
   4    8   10    1    179.974
   4    8   10    2      0.026
  20    8   10    1      0.026
  20    8   10    2    179.974