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1-ethynylcyclohexanol
1-ethynylcyclohexanol ID: AN-23941
CAS:78-27-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC1(CCCCC1)C#C	6525
FORMULA: C8H12O
MASS: 124.1803
EXACT MASS: 124.0888150
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.4142     1.0000     0.0000 
   C   4    1.9318     1.0000     1.7320     0.0000 
   C   5    2.7320     1.7320     2.0000     1.0000     0.0000 
   C   6    2.3941     1.7320     1.0000     2.0000     1.7320     0.0000 
   C   7    2.9093     2.0000     1.7320     1.7320     1.0000     1.0000 
   C   8    1.0000     1.0000     1.9318     1.4142     2.3941     2.7320 
   C   9    1.7321     2.0000     2.9093     2.2361     3.2349     3.7321 
   H  10    2.4655     1.5968     2.3451     0.6200     1.0812     2.5068 
   H  11    1.7618     1.0813     2.0295     0.6200     1.5967     2.5068 
   H  12    0.9736     1.0813     0.6200     2.0295     2.5068     1.5967 
   H  13    1.7679     1.5968     0.6200     2.3451     2.5068     1.0812 
   H  14    3.3443     2.3451     2.5068     1.5967     0.6200     2.0295 
   H  15    3.0011     2.0295     2.5068     1.0812     0.6200     2.3451 
   H  16    2.4604     2.0295     1.0812     2.5068     2.3451     0.6200 
   H  17    3.0047     2.3451     1.5967     2.5068     2.0295     0.6200 
   H  18    3.3424     2.5068     2.0295     2.3450     1.5967     1.0812 
   H  19    3.4596     2.5068     2.3450     2.0295     1.0812     1.5967 
   H  20    0.6200     1.4158     1.3894     2.4104     3.0890     2.3796 
   H  21    2.2901     2.6200     3.5217     2.8044     3.7951     4.3520 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.9093     0.0000 
   C   9    3.8638     1.0001     0.0000 
   H  10    2.0295     1.7679     2.3878     0.0000 
   H  11    2.3451     0.9736     1.6513     0.7971     0.0000 
   H  12    2.3451     1.7618     2.6532     2.6463     2.1562     0.0000 
   H  13    2.0295     2.4655     3.4071     2.9532     2.6463     0.7971 
   H  14    1.0813     3.0047     3.8155     1.5278     2.1652     3.0557 
   H  15    1.5968     2.4604     3.1605     0.7846     1.5278     2.9499 
   H  16    1.5968     3.0011     3.9869     3.0556     2.9499     1.5278 
   H  17    1.0813     3.3443     4.3440     2.9499     3.0557     2.1652 
   H  18    0.6199     3.4596     4.4334     2.6462     2.9532     2.6463 
   H  19    0.6199     3.3424     4.2498     2.1561     2.6463     2.9532 
   H  20    3.0771     1.6200     2.2901     2.9857     2.3335     0.7845 
   H  21    4.4655     1.6200     0.6200     2.8815     2.1987     3.2378 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.9499     0.0000 
   H  15    3.0556     0.7971     0.0000 
   H  16    0.7846     2.6463     2.9532     0.0000 
   H  17    1.5278     2.1562     2.6463     0.7971     0.0000 
   H  18    2.1561     1.5278     2.1652     1.5278     0.7847     0.0000 
   H  19    2.6462     0.7847     1.5278     2.1652     1.5278     0.7970 
   H  20    1.5162     3.6778     3.4413     2.2863     2.9489     3.4179 
   H  21    4.0051     4.3578     3.6651     4.6011     4.9638     5.0422 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    3.6698     0.0000 
   H  21    4.8307     2.8059     0.0000 



ATOMIC CHARGES
   O   1   -0.3765481806
   C   2    0.1261420027
   C   3   -0.0126527854
   C   4   -0.0126527854
   C   5   -0.0495407222
   C   6   -0.0495407222
   C   7   -0.0528181221
   C   8   -0.0709957360
   C   9   -0.1163198987
   H  10    0.0302518848
   H  11    0.0302518848
   H  12    0.0302518848
   H  13    0.0302518848
   H  14    0.0266468674
   H  15    0.0266468674
   H  16    0.0266468674
   H  17    0.0266468674
   H  18    0.0265314577
   H  19    0.0265314577
   H  20    0.2113821690
   H  21    0.1228868567


BOND ANGLES
   2    1   20   C3   O3   HO    120.001
   1    2    3   O3   C3   C3     90.000
   1    2    4   O3   C3   C3    150.001
   1    2    8   O3   C3   C1     60.001
   3    2    4   C3   C3   C3    119.999
   3    2    8   C3   C3   C1    150.001
   4    2    8   C3   C3   C1     90.000
   2    3    6   C3   C3   C3    120.001
   2    3   12   C3   C3   HC     80.004
   2    3   13   C3   C3   HC    160.002
   6    3   12   C3   C3   HC    159.996
   6    3   13   C3   C3   HC     79.997
  12    3   13   HC   C3   HC     79.999
   2    4    5   C3   C3   C3    120.001
   2    4   10   C3   C3   HC    160.002
   2    4   11   C3   C3   HC     80.004
   5    4   10   C3   C3   HC     79.997
   5    4   11   C3   C3   HC    159.996
  10    4   11   HC   C3   HC     79.999
   4    5    7   C3   C3   C3    120.001
   4    5   14   C3   C3   HC    159.996
   4    5   15   C3   C3   HC     79.997
   7    5   14   C3   C3   HC     80.004
   7    5   15   C3   C3   HC    160.002
  14    5   15   HC   C3   HC     79.999
   3    6    7   C3   C3   C3    120.001
   3    6   16   C3   C3   HC     79.997
   3    6   17   C3   C3   HC    159.996
   7    6   16   C3   C3   HC    160.002
   7    6   17   C3   C3   HC     80.004
  16    6   17   HC   C3   HC     79.999
   5    7    6   C3   C3   C3    119.999
   5    7   18   C3   C3   HC    160.002
   5    7   19   C3   C3   HC     80.000
   6    7   18   C3   C3   HC     80.000
   6    7   19   C3   C3   HC    160.002
  18    7   19   HC   C3   HC     80.002
   2    8    9   C3   C1   C1    179.974
   8    9   21   C1   C1   HC    179.974


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