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4-(4-Hydroxyphenyl)cyclohexanone
4-(4-Hydroxyphenyl)cyclohexanone ID: API-28879
CAS:105640-07-1
Supplier:APIchem

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SMILES:O=C1CCC(CC1)c1ccc(O)cc1	ChemMol.com
FORMULA: C12H14O2
MASS: 190.2384
EXACT MASS: 190.0993797
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.0000     0.0000 
   C   3    3.0000     4.0000     0.0000 
   C   4    2.6457     4.5826     1.0000     0.0000 
   C   5    2.6457     4.5826     1.0000     1.7320     0.0000 
   C   6    1.7320     5.5678     1.7320     1.0000     2.0000     0.0000 
   C   7    1.7320     5.5678     1.7320     2.0000     1.0000     1.7320 
   C   8    4.0000     3.0000     1.0000     1.7320     1.7320     2.6457 
   C   9    1.0000     6.0000     2.0000     1.7320     1.7320     1.0000 
   C  10    4.5826     2.6457     1.7320     2.0000     2.6457     3.0000 
   C  11    4.5826     2.6457     1.7320     2.6457     2.0000     3.4641 
   C  12    5.5678     1.7320     2.6457     3.0000     3.4641     4.0000 
   C  13    5.5678     1.7320     2.6457     3.4641     3.0000     4.3589 
   C  14    6.0000     1.0000     3.0000     3.6055     3.6055     4.5826 
   H  15    3.3533     3.7289     0.6201     0.8743     1.6200     1.8397 
   H  16    3.2657     4.0630     1.0813     0.6200     2.0295     1.5967 
   H  17    2.8113     4.8385     1.5968     0.6200     2.3451     1.0812 
   H  18    2.8113     4.8385     1.5968     2.3451     0.6200     2.5068 
   H  19    3.2657     4.0630     1.0812     2.0294     0.6200     2.5067 
   H  20    2.1829     5.5908     2.0295     1.0812     2.5068     0.6200 
   H  21    1.4156     6.1774     2.3451     1.5967     2.5068     0.6200 
   H  22    1.4155     6.1774     2.3451     2.5067     1.5967     2.0294 
   H  23    2.1829     5.5908     2.0295     2.5068     1.0812     2.3451 
   H  24    4.4187     3.1408     1.8397     1.7733     2.8292     2.7431 
   H  25    4.4186     3.1407     1.8396     2.8291     1.7732     3.5191 
   H  26    5.9770     1.8397     3.1408     3.3533     4.0130     4.3433 
   H  27    5.9770     1.8396     3.1407     4.0130     3.3533     4.8707 
   H  28    7.3297     0.6200     4.3433     5.0104     4.8212     5.9770 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    1.0000     3.0000     0.0000 
   C  10    3.4641     1.0000     3.6055     0.0000 
   C  11    3.0000     1.0000     3.6055     1.7320     0.0000 
   C  12    4.3589     1.7320     4.5826     1.0000     2.0000     0.0000 
   C  13    4.0000     1.7320     4.5826     2.0000     1.0000     1.7320 
   C  14    4.5826     2.0000     5.0000     1.7320     1.7320     1.0000 
   H  15    2.2901     0.8743     2.3716     1.2346     1.8397     2.2146 
   H  16    2.5068     1.4156     2.3451     1.4332     2.4059     2.4267 
   H  17    2.5068     2.1829     2.0295     2.1944     3.1512     3.1671 
   H  18    1.0812     2.1829     2.0295     3.1512     2.1944     3.8917 
   H  19    1.5967     1.4155     2.3451     2.4059     1.4332     3.1021 
   H  20    2.3451     2.8113     1.5968     2.9561     3.7220     3.9399 
   H  21    2.0295     3.2657     1.0813     3.5889     4.0761     4.5875 
   H  22    0.6200     3.2657     1.0812     4.0760     3.5889     4.9779 
   H  23    0.6200     2.8113     1.5968     3.7220     2.9561     4.5429 
   H  24    3.5192     1.4158     3.4849     0.6201     2.2901     1.4158 
   H  25    2.7431     1.4157     3.4849     2.2900     0.6200     2.6199 
   H  26    4.8708     2.2901     5.0104     1.4158     2.6200     0.6201 
   H  27    4.3433     2.2900     5.0104     2.6199     1.4158     2.2900 
   H  28    5.8193     3.3533     6.3328     3.1407     2.8292     2.2900 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    2.6009     2.7431     0.0000 
   H  16    3.1022     3.1102     0.5869     0.0000 
   H  17    3.8917     3.8982     1.3134     0.7971     0.0000 
   H  18    3.1671     3.8982     2.2129     2.6463     2.9532     0.0000 
   H  19    2.4267     3.1102     1.6309     2.1561     2.6462     0.7971 
   H  20    4.5429     4.6339     1.9444     1.5278     0.7846     3.0556 
   H  21    4.9779     5.1957     2.4530     2.1652     1.5278     2.9499 
   H  22    4.5875     5.1957     2.8867     3.0556     2.9498     1.5278 
   H  23    3.9399     4.6339     2.6367     2.9499     3.0556     0.7846 
   H  24    2.6200     2.2901     1.2346     1.1541     1.7992     3.3947 
   H  25    1.4158     2.2900     2.1302     2.7169     3.3946     1.7992 
   H  26    2.2901     1.4158     2.6457     2.7467     3.4185     4.4691 
   H  27    0.6200     1.4157     3.1644     3.6870     4.4690     3.4185 
   H  28    1.8397     1.4158     4.1416     4.5254     5.3139     5.0067 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.9498     0.0000 
   H  21    3.0556     0.7971     0.0000 
   H  22    2.1652     2.6462     2.1561     0.0000 
   H  23    1.5278     2.9532     2.6463     0.7971     0.0000 
   H  24    2.7169     2.5833     3.2887     4.1067     3.8679     0.0000 
   H  25    1.1541     3.8678     4.1067     3.2887     2.5834     2.8059 
   H  26    3.6870     4.2029     4.9034     5.4857     5.0943     1.6200 
   H  27    2.7467     5.0942     5.4857     4.9034     4.2029     3.2400 
   H  28    4.2619     6.0473     6.5934     6.4155     5.7792     3.6739 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    3.2400     0.0000 
   H  27    1.6200     2.8059     0.0000 
   H  28    3.2380     2.4522     1.7320     0.0000 



ATOMIC CHARGES
   O   1   -0.2974101019
   O   2   -0.5067687771
   C   3   -0.0150794481
   C   4   -0.0395185845
   C   5   -0.0395185845
   C   6    0.0063684958
   C   7    0.0063684958
   C   8   -0.0440269617
   C   9    0.1334089518
   C  10   -0.0548597342
   C  11   -0.0548597342
   C  12   -0.0199134705
   C  13   -0.0199134705
   C  14    0.1168793180
   H  15    0.0348998722
   H  16    0.0275062493
   H  17    0.0275062493
   H  18    0.0275062493
   H  19    0.0275062493
   H  20    0.0341705318
   H  21    0.0341705318
   H  22    0.0341705318
   H  23    0.0341705318
   H  24    0.0621503112
   H  25    0.0621503112
   H  26    0.0654021825
   H  27    0.0654021825
   H  28    0.2921316215


BOND ANGLES
  14    2   28  Car   O3   HO    120.002
   4    3    5   C3   C3   C3    119.999
   4    3    8   C3   C3  Car    120.001
   4    3   15   C3   C3   HC     59.998
   5    3    8   C3   C3  Car    120.001
   5    3   15   C3   C3   HC    179.974
   8    3   15  Car   C3   HC     60.003
   3    4    6   C3   C3   C3    120.001
   3    4   16   C3   C3   HC     80.004
   3    4   17   C3   C3   HC    160.002
   6    4   16   C3   C3   HC    159.996
   6    4   17   C3   C3   HC     79.997
  16    4   17   HC   C3   HC     79.999
   3    5    7   C3   C3   C3    120.001
   3    5   18   C3   C3   HC    160.002
   3    5   19   C3   C3   HC     79.995
   7    5   18   C3   C3   HC     79.997
   7    5   19   C3   C3   HC    160.004
  18    5   19   HC   C3   HC     80.007
   4    6    9   C3   C3   C2    120.001
   4    6   20   C3   C3   HC     79.997
   4    6   21   C3   C3   HC    159.996
   9    6   20   C2   C3   HC    160.002
   9    6   21   C2   C3   HC     80.004
  20    6   21   HC   C3   HC     79.999
   5    7    9   C3   C3   C2    120.001
   5    7   22   C3   C3   HC    160.004
   5    7   23   C3   C3   HC     79.997
   9    7   22   C2   C3   HC     79.995
   9    7   23   C2   C3   HC    160.002
  22    7   23   HC   C3   HC     80.007
   3    8   10   C3  Car  Car    120.001
   3    8   11   C3  Car  Car    120.001
  10    8   11  Car  Car  Car    119.999
   1    9    6   O2   C2   C3    120.001
   1    9    7   O2   C2   C3    120.001
   6    9    7   C3   C2   C3    119.999
   8   10   12  Car  Car  Car    120.001
   8   10   24  Car  Car   HC    120.002
  12   10   24  Car  Car   HC    119.997
   8   11   13  Car  Car  Car    120.001
   8   11   25  Car  Car   HC    119.998
  13   11   25  Car  Car   HC    120.002
  10   12   14  Car  Car  Car    120.001
  10   12   26  Car  Car   HC    119.997
  14   12   26  Car  Car   HC    120.002
  11   13   14  Car  Car  Car    120.001
  11   13   27  Car  Car   HC    120.002
  14   13   27  Car  Car   HC    119.998
   2   14   12   O3  Car  Car    120.001
   2   14   13   O3  Car  Car    120.001
  12   14   13  Car  Car  Car    119.999


TORSION ANGLES
  28    2   14   12    179.974
  28    2   14   13      0.026
   5    3    4    6      0.026
   5    3    4   16    179.974
   5    3    4   17    179.974
   8    3    4    6    179.974
   8    3    4   16      0.026
   8    3    4   17      0.026
  15    3    4    6    179.974
  15    3    4   16      0.026
  15    3    4   17      0.026
   4    3    5    7      0.026
   4    3    5   18    179.974
   4    3    5   19    179.974
   8    3    5    7    179.974
   8    3    5   18      0.026
   8    3    5   19      0.026
  15    3    5    7      0.026
  15    3    5   18    179.974
  15    3    5   19    179.974
   4    3    8   10      0.026
   4    3    8   11    179.974
   5    3    8   10    179.974
   5    3    8   11      0.026
  15    3    8   10      0.026
  15    3    8   11    179.974
   3    4    6    9      0.026
   3    4    6   20    179.974
   3    4    6   21    179.974
  16    4    6    9    179.974
  16    4    6   20      0.026
  16    4    6   21      0.026
  17    4    6    9    179.974
  17    4    6   20      0.026
  17    4    6   21      0.026
   3    5    7    9      0.026
   3    5    7   22    179.974
   3    5    7   23    179.974
  18    5    7    9    179.974
  18    5    7   22      0.026
  18    5    7   23      0.026
  19    5    7    9    179.974
  19    5    7   22      0.026
  19    5    7   23      0.026
   4    6    9    1    179.974
   4    6    9    7      0.026
  20    6    9    1      0.026
  20    6    9    7    179.974
  21    6    9    1      0.026
  21    6    9    7    179.974
   5    7    9    1    179.974
   5    7    9    6      0.026
  22    7    9    1      0.026
  22    7    9    6    179.974
  23    7    9    1      0.026
  23    7    9    6    179.974
   3    8   10   12    179.974
   3    8   10   24      0.026
  11    8   10   12      0.026
  11    8   10   24    179.974
   3    8   11   13    179.974
   3    8   11   25      0.026
  10    8   11   13      0.026
  10    8   11   25    179.974
   8   10   12   14      0.026
   8   10   12   26    179.974
  24   10   12   14    179.974
  24   10   12   26      0.026
   8   11   13   14      0.026
   8   11   13   27    179.974
  25   11   13   14    179.974
  25   11   13   27      0.026
  10   12   14    2    179.974
  10   12   14   13      0.026
  26   12   14    2      0.026
  26   12   14   13    179.974
  11   13   14    2    179.974
  11   13   14   12      0.026
  27   13   14    2      0.026
  27   13   14   12    179.974