Sign In Join Free

Products Information

5-Hydroy-1-tetraione
5-Hydroy-1-tetraione ID: API-9480
CAS:28315-93-7
Supplier:APIchem

Get a quote


SMILES:O=C1CCCc2c1cccc2O	ChemMol.com
FORMULA: C10H10O2
MASS: 162.1852
EXACT MASS: 162.0680796
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3971     0.0000 
   C   3    3.0693     2.0073     0.0000 
   C   4    2.7152     3.0490     1.0417     0.0000 
   C   5    2.6838     1.7320     1.0417     1.8002     0.0000 
   C   6    1.7702     3.6691     1.8002     1.0416     2.0694     0.0000 
   C   7    1.7702     2.6457     1.7761     2.0694     1.0000     1.8002 
   C   8    1.0000     3.5081     2.0694     1.8002     1.7761     1.0417 
   C   9    3.5022     1.0000     1.7603     2.7088     1.0000     3.0694 
   C  10    2.0316     3.0000     2.6903     3.0694     1.7320     2.7088 
   C  11    3.6413     1.7320     2.6799     3.5322     1.7320     3.6767 
   C  12    3.0315     2.6457     3.0416     3.6767     2.0000     3.5322 
   H  13    3.5609     1.4431     0.6200     1.6388     1.1174     2.4124 
   H  14    3.5714     2.2078     0.6200     1.1174     1.6387     2.0981 
   H  15    3.3352     3.0113     1.1173     0.6200     2.0981     1.6387 
   H  16    2.8871     3.6402     1.6387     0.6199     2.4124     1.1172 
   H  17    2.2272     4.0705     2.0980     1.1172     2.5786     0.6199 
   H  18    1.4610     4.2313     2.4124     1.6387     2.5712     0.6200 
   H  19    1.7969     3.6200     3.1851     3.4192     2.2901     2.8838 
   H  20    4.2453     1.8396     3.1709     4.0793     2.2900     4.2811 
   H  21    3.3809     3.1407     3.6615     4.2811     2.6199     4.0793 
   H  22    4.9090     0.6200     2.6272     3.6688     2.2900     4.2747 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0417     0.0000 
   C   9    1.7320     2.6903     0.0000 
   C  10    1.0000     1.7603     2.0000     0.0000 
   C  11    2.0000     3.0416     1.0000     1.7320     0.0000 
   C  12    1.7320     2.6799     1.7320     1.0000     1.0000     0.0000 
   H  13    2.0634     2.5712     1.4462     2.8477     2.4380     2.9921 
   H  14    2.3902     2.5786     2.2140     3.3101     3.1852     3.6295 
   H  15    2.5712     2.4124     2.8770     3.5630     3.7896     4.0707 
   H  16    2.5786     2.0980     3.3288     3.5692     4.1438     4.2427 
   H  17    2.4124     1.6387     3.5692     3.3288     4.2427     4.1438 
   H  18    2.0981     1.1173     3.5630     2.8770     4.0707     3.7896 
   H  19    1.4158     1.8548     2.6200     0.6200     2.2901     1.4158 
   H  20    2.6199     3.6615     1.4157     2.2900     0.6200     1.4158 
   H  21    2.2900     3.1709     2.2900     1.4157     1.4158     0.6200 
   H  22    3.1407     4.0574     1.4158     3.3533     1.8397     2.8292 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7983     0.0000 
   H  15    1.5715     0.8295     0.0000 
   H  16    2.2090     1.5715     0.7983     0.0000 
   H  17    2.7158     2.2317     1.5714     0.8294     0.0000 
   H  18    3.0193     2.7158     2.2090     1.5714     0.7983     0.0000 
   H  19    3.4058     3.8024     3.9609     3.8572     3.4915     2.9209 
   H  20    2.8444     3.6254     4.2881     4.6965     4.8374     4.6869 
   H  21    3.6007     4.2483     4.6869     4.8374     4.6965     4.2881 
   H  22    2.0566     2.8059     3.6187     4.2588     4.6871     4.8271 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.6199     1.6200     0.0000 
   H  22    3.9665     1.7320     3.2380     0.0000 



ATOMIC CHARGES
   O   1   -0.2920493597
   O   2   -0.5064761178
   C   3   -0.0231660661
   C   4   -0.0419083979
   C   5    0.0045074690
   C   6    0.0107662311
   C   7    0.0240159169
   C   8    0.1635492718
   C   9    0.1206808114
   C  10   -0.0507768272
   C  11   -0.0198681057
   C  12   -0.0576324577
   H  13    0.0314616351
   H  14    0.0314616351
   H  15    0.0272507310
   H  16    0.0272507310
   H  17    0.0345169973
   H  18    0.0345169973
   H  19    0.0624610378
   H  20    0.0654030708
   H  21    0.0618899551
   H  22    0.2921448414


BOND ANGLES
   9    2   22  Car   O3   HO    120.002
   4    3    5   C3   C3  Car    119.556
   4    3   13   C3   C3   HC    160.296
   4    3   14   C3   C3   HC     80.150
   5    3   13  Car   C3   HC     80.148
   5    3   14  Car   C3   HC    160.294
  13    3   14   HC   C3   HC     80.146
   3    4    6   C3   C3   C3    119.560
   3    4   15   C3   C3   HC     80.140
   3    4   16   C3   C3   HC    160.294
   6    4   15   C3   C3   HC    160.300
   6    4   16   C3   C3   HC     80.146
  15    4   16   HC   C3   HC     80.154
   3    5    7   C3  Car  Car    120.884
   3    5    9   C3  Car  Car    119.116
   7    5    9  Car  Car  Car    120.001
   4    6    8   C3   C3   C2    119.560
   4    6   17   C3   C3   HC     80.146
   4    6   18   C3   C3   HC    160.300
   8    6   17   C2   C3   HC    160.294
   8    6   18   C2   C3   HC     80.140
  17    6   18   HC   C3   HC     80.154
   5    7    8  Car  Car   C2    120.884
   5    7   10  Car  Car  Car    120.001
   8    7   10   C2  Car  Car    119.116
   1    8    6   O2   C2   C3    120.225
   1    8    7   O2   C2  Car    120.219
   6    8    7   C3   C2  Car    119.556
   2    9    5   O3  Car  Car    120.001
   2    9   11   O3  Car  Car    120.001
   5    9   11  Car  Car  Car    119.999
   7   10   12  Car  Car  Car    119.999
   7   10   19  Car  Car   HC    120.001
  12   10   19  Car  Car   HC    120.001
   9   11   12  Car  Car  Car    120.001
   9   11   20  Car  Car   HC    119.998
  12   11   20  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    120.001
  10   12   21  Car  Car   HC    119.998
  11   12   21  Car  Car   HC    120.002


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