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1,2-Cyclohexanediol
1,2-Cyclohexanediol ID: API-42875
CAS:931-17-9
Supplier:APIchem

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SMILES:OC1C(O)CCCC1	ChemMol.com
FORMULA: C6H12O2
MASS: 116.1583
EXACT MASS: 116.0837296
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   C   3    1.0000     1.7321     0.0000 
   C   4    1.7320     1.0001     1.0000     0.0000 
   C   5    1.7320     2.6458     1.0000     1.7320     0.0000 
   C   6    2.6457     1.7321     1.7320     1.0000     2.0000     0.0000 
   C   7    2.6457     3.0000     1.7320     2.0000     1.0000     1.7320 
   C   8    3.0000     2.6458     2.0000     1.7320     1.7320     1.0000 
   H   9    1.2346     0.8744     0.8743     0.6200     1.8396     1.6200 
   H  10    0.8743     2.2901     0.6200     1.6199     0.8743     2.2900 
   H  11    2.1829     3.2657     1.5968     2.3451     0.6200     2.5068 
   H  12    1.4156     2.8114     1.0813     2.0295     0.6200     2.5068 
   H  13    2.8113     1.4155     2.0295     1.0812     2.5068     0.6200 
   H  14    3.2657     2.1829     2.3451     1.5967     2.5068     0.6200 
   H  15    3.2657     3.4978     2.3451     2.5068     1.5967     2.0295 
   H  16    2.8113     3.4977     2.0295     2.5068     1.0812     2.3451 
   H  17    3.4978     2.8114     2.5069     2.0296     2.3451     1.0813 
   H  18    3.4978     3.2657     2.5069     2.3451     2.0296     1.5967 
   H  19    0.6200     2.6200     1.4158     2.2900     1.8397     3.1407 
   H  20    2.6200     0.6200     2.2901     1.4158     3.1408     1.8397 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   H   9    2.3715     2.2901     0.0000 
   H  10    1.8397     2.3716     1.4157     0.0000 
   H  11    1.0812     2.0295     2.4530     1.3135     0.0000 
   H  12    1.5967     2.3451     1.9445     0.5870     0.7971     0.0000 
   H  13    2.3451     1.5968     1.6309     2.6367     3.0556     2.9499 
   H  14    2.0295     1.0813     2.2128     2.8867     2.9499     3.0557 
   H  15    0.6200     1.0813     2.9379     2.4530     1.5278     2.1652 
   H  16    0.6200     1.5968     2.7883     1.9444     0.7846     1.5278 
   H  17    1.5967     0.6200     2.6368     2.9379     2.6463     2.9532 
   H  18    1.0813     0.6200     2.8867     2.7884     2.1562     2.6464 
   H  19    2.8292     3.3533     1.8396     1.0000     2.1356     1.3414 
   H  20    3.3533     2.8292     1.4674     2.8736     3.7574     3.3700 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.6463     2.1562     0.0000 
   H  16    2.9532     2.6463     0.7971     0.0000 
   H  17    1.5279     0.7848     1.5278     2.1652     0.0000 
   H  18    2.1652     1.5278     0.7848     1.5279     0.7970     0.0000 
   H  19    3.3700     3.7574     3.4355     2.8610     3.8989     3.7875 
   H  20    1.3414     2.1355     3.7875     3.8988     2.8611     3.4355 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    3.2400     0.0000 



ATOMIC CHARGES
   O   1   -0.3892404974
   O   2   -0.3892404974
   C   3    0.0810542932
   C   4    0.0810542932
   C   5   -0.0244237812
   C   6   -0.0244237812
   C   7   -0.0505581638
   C   8   -0.0505581638
   H   9    0.0618877631
   H  10    0.0618877631
   H  11    0.0290864046
   H  12    0.0290864046
   H  13    0.0290864046
   H  14    0.0290864046
   H  15    0.0266098847
   H  16    0.0266098847
   H  17    0.0266098847
   H  18    0.0266098847
   H  19    0.2098878075
   H  20    0.2098878075


BOND ANGLES
   3    1   19   C3   O3   HO    120.002
   4    2   20   C3   O3   HO    120.000
   1    3    4   O3   C3   C3    120.001
   1    3    5   O3   C3   C3    120.001
   1    3   10   O3   C3   HC     59.998
   4    3    5   C3   C3   C3    119.999
   4    3   10   C3   C3   HC    179.974
   5    3   10   C3   C3   HC     60.002
   2    4    3   O3   C3   C3    120.001
   2    4    6   O3   C3   C3    119.998
   2    4    9   O3   C3   HC     60.002
   3    4    6   C3   C3   C3    120.001
   3    4    9   C3   C3   HC     59.999
   6    4    9   C3   C3   HC    179.974
   3    5    7   C3   C3   C3    120.001
   3    5   11   C3   C3   HC    160.002
   3    5   12   C3   C3   HC     80.004
   7    5   11   C3   C3   HC     79.997
   7    5   12   C3   C3   HC    159.996
  11    5   12   HC   C3   HC     79.999
   4    6    8   C3   C3   C3    120.001
   4    6   13   C3   C3   HC     79.997
   4    6   14   C3   C3   HC    159.996
   8    6   13   C3   C3   HC    160.002
   8    6   14   C3   C3   HC     80.004
  13    6   14   HC   C3   HC     79.999
   5    7    8   C3   C3   C3    120.001
   5    7   15   C3   C3   HC    159.996
   5    7   16   C3   C3   HC     79.997
   8    7   15   C3   C3   HC     80.004
   8    7   16   C3   C3   HC    160.002
  15    7   16   HC   C3   HC     79.999
   6    8    7   C3   C3   C3    119.999
   6    8   17   C3   C3   HC     80.006
   6    8   18   C3   C3   HC    159.996
   7    8   17   C3   C3   HC    159.996
   7    8   18   C3   C3   HC     80.006
  17    8   18   HC   C3   HC     79.990


TORSION ANGLES
  19    1    3    4    179.974
  19    1    3    5      0.026
  19    1    3   10      0.026
  20    2    4    3    179.974
  20    2    4    6      0.026
  20    2    4    9    179.974
   1    3    4    2      0.026
   1    3    4    6    179.974
   1    3    4    9      0.026
   5    3    4    2    179.974
   5    3    4    6      0.026
   5    3    4    9    179.974
  10    3    4    2      0.026
  10    3    4    6    179.974
  10    3    4    9      0.026
   1    3    5    7    179.974
   1    3    5   11      0.026
   1    3    5   12      0.026
   4    3    5    7      0.026
   4    3    5   11    179.974
   4    3    5   12    179.974
  10    3    5    7    179.974
  10    3    5   11      0.026
  10    3    5   12      0.026
   2    4    6    8    179.974
   2    4    6   13      0.026
   2    4    6   14      0.026
   3    4    6    8      0.026
   3    4    6   13    179.974
   3    4    6   14    179.974
   9    4    6    8    180.000
   9    4    6   13    180.000
   9    4    6   14    180.000
   3    5    7    8      0.026
   3    5    7   15    179.974
   3    5    7   16    179.974
  11    5    7    8    179.974
  11    5    7   15      0.026
  11    5    7   16      0.026
  12    5    7    8    179.974
  12    5    7   15      0.026
  12    5    7   16      0.026
   4    6    8    7      0.026
   4    6    8   17    179.974
   4    6    8   18    179.974
  13    6    8    7    179.974
  13    6    8   17      0.026
  13    6    8   18      0.026
  14    6    8    7    179.974
  14    6    8   17      0.026
  14    6    8   18      0.026
   5    7    8    6      0.026
   5    7    8   17    179.974
   5    7    8   18    179.974
  15    7    8    6    179.974
  15    7    8   17      0.026
  15    7    8   18      0.026
  16    7    8    6    179.974
  16    7    8   17      0.026
  16    7    8   18      0.026


CHIRAL ATOMS
  16    7    8   18      0.026
  16    7    8   18      0.026