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3,5,5-trimethylcyclohex-2-en-1-one
3,5,5-trimethylcyclohex-2-en-1-one ID: AN-42106
CAS:78-59-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1CC(CC(=C1)C)(C)C	6544
FORMULA: C9H14O
MASS: 138.2069
EXACT MASS: 138.1044651
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    3.0000     1.0000     0.0000 
   C   4    1.7320     1.0001     1.7321     0.0000 
   C   5    3.1196     1.0000     1.9318     1.4142     0.0000 
   C   6    3.6327     1.0000     1.4142     1.9319     1.0000     0.0000 
   C   7    2.6458     1.7320     1.0000     2.0000     2.7320     2.3941 
   C   8    1.0000     1.7321     2.0000     1.0000     2.3942     2.7321 
   C   9    1.7321     2.0000     1.7320     1.7321     2.9093     2.9093 
   C  10    3.4641     2.6457     1.7320     3.0000     3.6326     3.1196 
   H  11    3.4977     1.0812     0.6200     2.0295     1.7618     0.9735 
   H  12    3.4977     1.5968     0.6200     2.3452     2.4655     1.7679 
   H  13    1.4155     1.5969     2.3452     0.6200     1.7680     2.4656 
   H  14    2.1829     1.0813     2.0295     0.6200     0.9736     1.7618 
   H  15    2.6488     1.1766     2.1764     1.0697     0.6201     1.5680 
   H  16    3.5257     1.6200     2.5358     1.9038     0.6201     1.4158 
   H  17    3.6000     1.1766     1.9038     1.8699     0.5572     0.6201 
   H  18    4.2477     1.6200     1.9038     2.5359     1.4158     0.6201 
   H  19    3.7684     1.1766     1.0697     2.1764     1.5679     0.6200 
   H  20    3.6354     1.1766     1.8699     1.9038     0.6200     0.5573 
   H  21    1.8397     2.6200     2.2901     2.2901     3.5217     3.5217 
   H  22    3.8121     2.5121     1.5200     3.0634     3.4477     2.7933 
   H  23    4.0130     3.2379     2.2900     3.6200     4.2135     3.6354 
   H  24    3.1995     2.9083     2.1115     3.0635     3.9083     3.5257 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    1.0000     2.6458     1.7320     0.0000 
   H  11    1.5967     2.5068     2.3451     2.1829     0.0000 
   H  12    1.0812     2.5069     2.0295     1.4155     0.7971     0.0000 
   H  13    2.5069     1.0812     2.0296     3.4977     2.6463     2.9533 
   H  14    2.5068     1.5967     2.3451     3.4977     2.1561     2.6463 
   H  15    2.8015     2.0631     2.7584     3.7684     2.1673     2.7699 
   H  16    3.3521     2.9035     3.4981     4.2476     2.3039     3.0449 
   H  17    2.8242     2.8015     3.1762     3.6354     1.5616     2.3394 
   H  18    2.9035     3.3521     3.4981     3.5257     1.3473     2.1183 
   H  19    2.0631     2.8015     2.7583     2.6488     0.4752     1.2440 
   H  20    2.8015     2.8242     3.1762     3.6000     1.5098     2.2922 
   H  21    1.4158     1.4158     0.6200     1.8396     2.9097     2.4959 
   H  22    1.1766     2.9083     2.1114     0.6200     1.8217     1.0254 
   H  23    1.6199     3.2380     2.2900     0.6200     2.6726     1.8776 
   H  24    1.1766     2.5121     1.5200     0.6201     2.6421     1.9301 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.2440     0.4752     0.0000 
   H  16    2.1183     1.3473     0.8769     0.0000 
   H  17    2.2922     1.5098     1.1766     0.8056     0.0000 
   H  18    3.0450     2.3040     2.0319     1.6200     0.8769     0.0000 
   H  19    2.7699     2.1673     2.0739     2.0319     1.2400     0.8769 
   H  20    2.3394     1.5616     1.2400     0.8768     0.0739     0.8057 
   H  21    2.4960     2.9097     3.3410     4.1037     3.7962     4.1037 
   H  22    3.6212     3.4820     3.6820     4.0433     3.3596     3.1197 
   H  23    4.1143     4.1142     4.3753     4.8235     4.1796     3.9893 
   H  24    3.4820     3.6212     3.9514     4.5283     3.9894     3.9872 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.1766     0.0000 
   H  21    3.3410     3.7962     0.0000 
   H  22    2.2554     3.3144     2.3470     0.0000 
   H  23    3.1196     4.1393     2.2900     0.8768     0.0000 
   H  24    3.1169     3.9629     1.4244     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.2926636705
   C   2   -0.0242428069
   C   3   -0.0260374930
   C   4    0.0153019953
   C   5   -0.0591254425
   C   6   -0.0591254425
   C   7   -0.0688196514
   C   8    0.1565610511
   C   9   -0.0202049394
   C  10   -0.0433712024
   H  11    0.0315296205
   H  12    0.0315296205
   H  13    0.0350225478
   H  14    0.0350225478
   H  15    0.0235184923
   H  16    0.0235184923
   H  17    0.0235184923
   H  18    0.0235184923
   H  19    0.0235184923
   H  20    0.0235184923
   H  21    0.0651729649
   H  22    0.0274464489
   H  23    0.0274464489
   H  24    0.0274464489


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2    5   C3   C3   C3    150.001
   3    2    6   C3   C3   C3     90.000
   4    2    5   C3   C3   C3     89.997
   4    2    6   C3   C3   C3    149.999
   5    2    6   C3   C3   C3     60.001
   2    3    7   C3   C3   C2    120.001
   2    3   11   C3   C3   HC     79.995
   2    3   12   C3   C3   HC    160.002
   7    3   11   C2   C3   HC    160.004
   7    3   12   C2   C3   HC     79.997
  11    3   12   HC   C3   HC     80.007
   2    4    8   C3   C3   C2    119.998
   2    4   13   C3   C3   HC    160.005
   2    4   14   C3   C3   HC     79.998
   8    4   13   C2   C3   HC     79.997
   8    4   14   C2   C3   HC    160.004
  13    4   14   HC   C3   HC     80.007
   2    5   15   C3   C3   HC     90.004
   2    5   16   C3   C3   HC    179.974
   2    5   20   C3   C3   HC     90.001
  15    5   16   HC   C3   HC     90.000
  15    5   20   HC   C3   HC    179.974
  16    5   20   HC   C3   HC     89.995
   2    6   17   C3   C3   HC     89.996
   2    6   18   C3   C3   HC    179.974
   2    6   19   C3   C3   HC     89.999
  17    6   18   HC   C3   HC     90.000
  17    6   19   HC   C3   HC    179.974
  18    6   19   HC   C3   HC     90.005
   3    7    9   C3   C2   C2    120.001
   3    7   10   C3   C2   C3    120.001
   9    7   10   C2   C2   C3    119.999
   1    8    4   O2   C2   C3    120.001
   1    8    9   O2   C2   C2    120.001
   4    8    9   C3   C2   C2    119.998
   7    9    8   C2   C2   C2    120.001
   7    9   21   C2   C2   HC    120.001
   8    9   21   C2   C2   HC    119.998
   7   10   22   C2   C3   HC     90.001
   7   10   23   C2   C3   HC    179.974
   7   10   24   C2   C3   HC     90.004
  22   10   23   HC   C3   HC     90.000
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     89.995


TORSION ANGLES
   4    2    3    7      0.026
   4    2    3   11    179.974
   4    2    3   12    179.974
   5    2    3    7    179.974
   5    2    3   11      0.026
   5    2    3   12      0.026
   6    2    3    7    179.974
   6    2    3   11      0.026
   6    2    3   12      0.026
   3    2    4    8      0.026
   3    2    4   13    179.974
   3    2    4   14    179.974
   5    2    4    8    179.974
   5    2    4   13      0.026
   5    2    4   14      0.026
   6    2    4    8    179.974
   6    2    4   13      0.026
   6    2    4   14      0.026
   3    2    5   15    179.974
   3    2    5   16      0.026
   3    2    5   20      0.026
   4    2    5   15      0.026
   4    2    5   16    179.974
   4    2    5   20    179.974
   6    2    5   15    179.974
   6    2    5   16      0.026
   6    2    5   20      0.026
   3    2    6   17    179.974
   3    2    6   18    179.974
   3    2    6   19      0.026
   4    2    6   17      0.026
   4    2    6   18      0.026
   4    2    6   19    179.974
   5    2    6   17      0.026
   5    2    6   18      0.026
   5    2    6   19    179.974
   2    3    7    9      0.026
   2    3    7   10    179.974
  11    3    7    9    179.974
  11    3    7   10      0.026
  12    3    7    9    179.974
  12    3    7   10      0.026
   2    4    8    1    179.974
   2    4    8    9      0.026
  13    4    8    1      0.026
  13    4    8    9    179.974
  14    4    8    1      0.026
  14    4    8    9    179.974
   3    7    9    8      0.026
   3    7    9   21    179.974
  10    7    9    8    179.974
  10    7    9   21      0.026
   3    7   10   22      0.026
   3    7   10   23    179.974
   3    7   10   24    179.974
   9    7   10   22    179.974
   9    7   10   23      0.026
   9    7   10   24      0.026
   1    8    9    7    179.974
   1    8    9   21      0.026
   4    8    9    7      0.026
   4    8    9   21    179.974