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ethyl 2,4-dioxo-6-phenylcyclohexanecarboxylate

ethyl 2,4-dioxo-6-phenylcyclohexanecarboxylate ID: BBC/443
CAS:56540-06-8
Supplier:Aronis

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SMILES:C1(C(=O)CC(=O)CC1c1ccccc1)C(=O)OCC	
FORMULA: C15H16O4
MASS: 260.2851
EXACT MASS: 260.1048590
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3231     0.0000 
   C   3    1.3158     2.2917     0.0000 
   C   4    1.3375     2.2999     2.2957     0.0000 
   C   5    2.2890     1.3250     2.6472     3.5104     0.0000 
   C   6    2.6584     2.3107     2.3066     3.9959     1.3356     0.0000 
   C   7    2.2849     2.6472     1.3250     3.5077     2.2917     1.3285 
   O   8    2.3001     1.3313     3.5065     2.6523     2.3034     3.5278 
   C   9    2.3001     3.5146     1.3385     2.6523     3.9857     3.5278 
   O  10    2.3071     3.5121     2.6542     1.3272     4.5961     4.7982 
   O  11    3.9917     3.5301     3.5274     5.3292     2.3179     1.3333 
   O  12    2.3112     2.6542     3.5121     1.3344     3.9792     4.8002 
   C  13    2.6534     3.9765     2.2999     2.2917     4.7797     4.6064 
   C  14    3.5115     4.6000     2.3083     3.9836     4.7870     3.9899 
   C  15    3.5288     3.9875     4.6033     2.3076     5.3125     6.1026 
   C  16    4.6105     4.7901     5.7851     3.5152     6.0847     7.0405 
   C  17    4.6000     5.7890     3.5228     4.7859     6.0865     5.3212 
   C  18    3.9833     5.3063     3.5188     3.5031     6.0810     5.7995 
   C  19    4.7916     6.0865     3.9929     4.6000     6.6400     6.0959 

              C   7      O   8      C   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.9785     0.0000 
   C   9    2.3076     4.6000     0.0000 
   O  10    3.9792     3.9795     2.2927     0.0000 
   O  11    2.3138     4.6213     4.6213     6.1011     0.0000 
   O  12    4.5961     2.2885     3.9867     2.3083     6.1026     0.0000 
   C  13    3.5104     4.7779     1.3209     1.3200     5.8011     3.5130 
   C  14    2.6616     5.7890     1.3313     3.5121     4.8001     5.3180 
   C  15    5.7890     3.5077     4.7917     2.6657     7.4160     1.3333 
   C  16    6.8954     3.9792     6.0823     3.9857     8.3120     2.2993 
   C  17    3.9929     6.9000     2.3000     3.9795     6.1013     6.0903 
   C  18    4.6048     6.0747     2.2973     2.2875     6.9186     4.5958 
   C  19    4.7945     7.0261     2.6544     3.5123     7.0430     5.7958 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.3040     0.0000 
   C  15    3.9857     6.0940     0.0000 
   C  16    5.3057     7.3949     1.3200     0.0000 
   C  17    2.6595     1.3313     6.6452     7.9652     0.0000 
   C  18    1.3298     2.6667     4.7818     6.0706     2.3098     0.0000 
   C  19    2.3083     2.3034     6.0930     7.3929     1.3250     1.3422 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.1610339046
   C   2    0.1686098152
   C   3    0.0472962775
   C   4    0.3239056720
   C   5    0.1293573983
   C   6    0.1584088683
   C   7    0.0702755498
   O   8   -0.2950274484
   C   9   -0.0211217594
   O  10   -0.2496339555
   O  11   -0.2955916262
   O  12   -0.4482038709
   C  13   -0.0042407119
   C  14   -0.0042407119
   C  15    0.2085667508
   C  16    0.0512703738
   C  17   -0.0003222523
   C  18   -0.0003222523
   C  19   -0.0000200216


BOND ANGLES
   2    1    3   C2   C3   C3    120.553
   2    1    4   C2   C3   C2    119.634
   3    1    4   C3   C3   C2    119.813
   1    2    5   C3   C2   C3    119.634
   1    2    8   C3   C2   O2    120.111
   5    2    8   C3   C2   O2    120.255
   1    3    7   C3   C3   C3    119.813
   1    3    9   C3   C3  Car    120.111
   7    3    9   C3   C3  Car    120.076
   1    4   10   C3   C2   O2    119.946
   1    4   12   C3   C2   O3    119.768
  10    4   12   O2   C2   O3    120.287
   2    5    6   C2   C3   C2    120.566
   7    6   11   C3   C2   O2    120.749
   5    6    7   C3   C2   C3    118.685
   5    6   11   C3   C2   O2    120.566
   3    7    6   C3   C3   C2    120.749
   3    9   13   C3  Car  Car    119.716
   3    9   14   C3  Car  Car    119.669
  13    9   14  Car  Car  Car    120.615
   4   12   15   C2   O3   C3    119.768
   9   13   18  Car  Car  Car    120.143
   9   14   17  Car  Car  Car    119.490
  12   15   16   O3   C3   C3    120.126
  14   17   19  Car  Car  Car    120.255
  13   18   19  Car  Car  Car    119.507
  17   19   18  Car  Car  Car    119.990


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


CHIRAL ATOMS
  17   19   18   13      0.026
  17   19   18   13      0.026