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4-Oxocyclohexanecarboxylic acid
4-Oxocyclohexanecarboxylic acid ID: API-42712
CAS:874-61-3
Supplier:APIchem

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SMILES:O=C1CCC(CC1)C(=O)O	ChemMol.com
FORMULA: C7H10O3
MASS: 142.1525
EXACT MASS: 142.0629942
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7320     0.0000 
   C   4    3.0000     1.7320     1.7320     0.0000 
   C   5    2.6457     2.6457     2.0000     1.0000     0.0000 
   C   6    2.6457     2.0000     2.6457     1.0000     1.7320     0.0000 
   C   7    1.7320     3.0000     3.4641     1.7320     2.0000     1.0000 
   C   8    1.7320     3.4641     3.0000     1.7320     1.0000     2.0000 
   C   9    1.0000     3.6055     3.6055     2.0000     1.7320     1.7320 
   C  10    4.0000     1.0000     1.0000     1.0000     1.7320     1.7320 
   H  11    3.3533     1.2346     1.8397     0.6201     1.6200     0.8743 
   H  12    3.2657     2.4059     1.4332     1.0812     0.6200     2.0294 
   H  13    2.8113     3.1512     2.1944     1.5968     0.6200     2.3451 
   H  14    2.8113     2.1944     3.1512     1.5968     2.3451     0.6200 
   H  15    3.2657     1.4332     2.4059     1.0813     2.0295     0.6200 
   H  16    1.4156     3.5889     4.0761     2.3451     2.5068     1.5967 
   H  17    2.1829     2.9561     3.7220     2.0295     2.5068     1.0812 
   H  18    2.1829     3.7220     2.9561     2.0295     1.0812     2.5068 
   H  19    1.4155     4.0760     3.5889     2.3451     1.5967     2.5067 
   H  20    5.1927     0.6200     1.8396     2.2901     3.1407     2.6200 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    2.6457     2.6457     3.0000     0.0000 
   H  11    1.8397     2.2901     2.3716     0.8743     0.0000 
   H  12    2.5067     1.5967     2.3451     1.4155     1.6309     0.0000 
   H  13    2.5068     1.0812     2.0295     2.1829     2.2129     0.7971 
   H  14    1.0812     2.5068     2.0295     2.1829     1.3134     2.6462 
   H  15    1.5967     2.5068     2.3451     1.4156     0.5869     2.1561 
   H  16    0.6200     2.0295     1.0813     3.2657     2.4530     3.0556 
   H  17    0.6200     2.3451     1.5968     2.8113     1.9444     2.9498 
   H  18    2.3451     0.6200     1.5968     2.8113     2.6367     1.5278 
   H  19    2.0294     0.6200     1.0812     3.2657     2.8867     2.1652 
   H  20    3.6200     4.0130     4.2100     1.4158     1.8397     2.8160 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.9532     0.0000 
   H  15    2.6463     0.7971     0.0000 
   H  16    2.9499     1.5278     2.1652     0.0000 
   H  17    3.0556     0.7846     1.5278     0.7971     0.0000 
   H  18    0.7846     3.0556     2.9499     2.6463     2.9532     0.0000 
   H  19    1.5278     2.9498     3.0556     2.1561     2.6462     0.7971 
   H  20    3.5956     2.7952     2.0484     4.2079     3.5650     4.2219 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    4.6304     0.0000 



ATOMIC CHARGES
   O   1   -0.2974100788
   O   2   -0.4804189280
   O   3   -0.2507070571
   C   4    0.0570546104
   C   5   -0.0334241856
   C   6   -0.0334241856
   C   7    0.0065722108
   C   8    0.0065722108
   C   9    0.1334143720
   C  10    0.3078372042
   H  11    0.0413472010
   H  12    0.0277084470
   H  13    0.0277084470
   H  14    0.0277084470
   H  15    0.0277084470
   H  16    0.0341731360
   H  17    0.0341731360
   H  18    0.0341731360
   H  19    0.0341731360
   H  20    0.2950602939


BOND ANGLES
  10    2   20   C2   O3   HO    120.001
   5    4    6   C3   C3   C3    119.999
   5    4   10   C3   C3   C2    120.001
   5    4   11   C3   C3   HC    179.974
   6    4   10   C3   C3   C2    120.001
   6    4   11   C3   C3   HC     59.998
  10    4   11   C2   C3   HC     60.003
   4    5    8   C3   C3   C3    120.001
   4    5   12   C3   C3   HC     79.995
   4    5   13   C3   C3   HC    160.002
   8    5   12   C3   C3   HC    160.004
   8    5   13   C3   C3   HC     79.997
  12    5   13   HC   C3   HC     80.007
   4    6    7   C3   C3   C3    120.001
   4    6   14   C3   C3   HC    160.002
   4    6   15   C3   C3   HC     80.004
   7    6   14   C3   C3   HC     79.997
   7    6   15   C3   C3   HC    159.996
  14    6   15   HC   C3   HC     79.999
   6    7    9   C3   C3   C2    120.001
   6    7   16   C3   C3   HC    159.996
   6    7   17   C3   C3   HC     79.997
   9    7   16   C2   C3   HC     80.004
   9    7   17   C2   C3   HC    160.002
  16    7   17   HC   C3   HC     79.999
   5    8    9   C3   C3   C2    120.001
   5    8   18   C3   C3   HC     79.997
   5    8   19   C3   C3   HC    160.004
   9    8   18   C2   C3   HC    160.002
   9    8   19   C2   C3   HC     79.995
  18    8   19   HC   C3   HC     80.007
   1    9    7   O2   C2   C3    120.001
   1    9    8   O2   C2   C3    120.001
   7    9    8   C3   C2   C3    119.999
   2   10    3   O3   C2   O2    119.999
   2   10    4   O3   C2   C3    120.001
   3   10    4   O2   C2   C3    120.001


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