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2-hexylidenecyclohexanone
2-hexylidenecyclohexanone ID: AN-17452
CAS:16429-07-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1C(=CCCCCC)CCCC1	86002
FORMULA: C12H20O
MASS: 180.2866
EXACT MASS: 180.1514153
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    3.0000     0.0000 
   C   3    2.6458     1.0000     0.0000 
   C   4    2.6457     1.0001     1.7321     0.0000 
   C   5    1.7320     1.7321     1.0001     2.0000     0.0000 
   C   6    1.7320     1.7321     2.0000     1.0000     1.7320     0.0000 
   C   7    1.0000     2.0000     1.7321     1.7320     1.0000     1.0000 
   C   8    3.0000     3.0000     2.0000     3.6056     1.7321     3.4641 
   C   9    3.6056     4.0000     3.0000     4.5826     2.6458     4.3589 
   C  10    2.0000     2.6458     1.7321     3.0000     1.0000     2.6457 
   C  11    4.5826     4.5826     3.6055     5.2915     3.4641     5.1962 
   C  12    5.2915     5.5678     4.5826     6.2450     4.3589     6.0828 
   C  13    6.2450     6.2450     5.2915     7.0000     5.1962     6.9282 
   H  14    3.4977     0.6200     1.5967     1.0813     2.3451     2.0295 
   H  15    3.4977     0.6200     1.0812     1.5969     2.0296     2.3452 
   H  16    3.2657     1.0812     0.6200     2.0296     1.5969     2.5069 
   H  17    2.8113     1.5967     0.6200     2.3451     1.0813     2.5068 
   H  18    2.8114     1.5968     2.3452     0.6200     2.5069     1.0813 
   H  19    3.2657     1.0813     2.0296     0.6201     2.5069     1.5968 
   H  20    1.4155     2.3452     2.5069     1.5968     2.0295     0.6200 
   H  21    2.1829     2.0295     2.5068     1.0812     2.3451     0.6200 
   H  22    2.9561     2.4267     1.4332     3.1102     1.4156     3.1022 
   H  23    3.5889     3.1671     2.1944     3.8982     2.1830     3.8918 
   H  24    3.8981     4.5875     3.5889     5.1245     3.1512     4.8281 
   H  25    3.1102     3.9399     2.9561     4.3997     2.4059     4.0506 
   H  26    1.7732     3.1408     2.2901     3.3533     1.4158     2.8292 
   H  27    4.3998     4.0630     3.1102     4.8263     3.1022     4.8211 
   H  28    5.1245     4.8385     3.8982     5.6193     3.8918     5.6149 
   H  29    5.6192     6.1176     5.1245     6.7558     4.8281     6.5338 
   H  30    4.8262     5.3983     4.3997     5.9981     4.0506     5.7469 
   H  31    6.1022     5.8323     4.9081     6.6344     4.9156     6.6400 
   H  32    6.8429     6.7056     5.7745     7.4970     5.7415     7.4716 
   H  33    6.4445     6.6898     5.7166     7.3996     5.5322     7.2581 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    3.4641     1.0000     0.0000 
   C  10    1.7320     1.0001     1.7321     0.0000 
   C  11    4.3589     1.7320     1.0000     2.6458     0.0000 
   C  12    5.1962     2.6457     1.7320     3.4641     1.0000     0.0000 
   C  13    6.0828     3.4641     2.6457     4.3589     1.7320     1.0000 
   H  14    2.5068     3.5889     4.5875     3.2657     5.1245     6.1177 
   H  15    2.5069     2.9561     3.9399     2.8114     4.3997     5.3983 
   H  16    2.3452     2.1944     3.1671     2.1830     3.6167     4.6148 
   H  17    2.0295     1.4332     2.4267     1.4156     2.9898     3.9716 
   H  18    2.0296     4.1713     5.1332     3.4978     5.8750     6.8165 
   H  19    2.3452     4.0024     4.9969     3.4978     5.6351     6.6109 
   H  20    1.0812     3.7220     4.5429     2.8113     5.4395     6.2748 
   H  21    1.5967     4.0761     4.9779     3.2657     5.8077     6.7003 
   H  22    2.4059     0.6200     1.5967     1.0813     2.1829     3.1512 
   H  23    3.1513     0.6200     1.0812     1.5969     1.4155     2.4059 
   H  24    3.8917     1.5967     0.6200     2.1829     1.0813     1.4156 
   H  25    3.1021     1.0812     0.6200     1.4155     1.5968     2.1829 
   H  26    1.8397     1.4158     1.8397     0.6200     2.8292     3.5192 
   H  27    4.0507     1.4156     1.0813     2.4060     0.6200     1.5967 
   H  28    4.8282     2.1829     1.5968     3.1513     0.6200     1.0812 
   H  29    5.6148     3.1512     2.1828     3.8917     1.5967     0.6200 
   H  30    4.8210     2.4059     1.4155     3.1021     1.0812     0.6200 
   H  31    5.8449     3.1995     2.5121     4.1517     1.5200     1.1766 
   H  32    6.6487     4.0130     3.2380     4.9341     2.2901     1.6200 
   H  33    6.3723     3.8121     2.9083     4.6403     2.1114     1.1766 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    6.7558     0.0000 
   H  15    5.9981     0.7971     0.0000 
   H  16    5.2294     1.5278     0.7846     0.0000 
   H  17    4.6716     2.1652     1.5278     0.7971     0.0000 
   H  18    7.5915     1.5278     2.1653     2.6464     2.9532     0.0000 
   H  19    7.3136     0.7847     1.5279     2.1562     2.6463     0.7971 
   H  20    7.1640     2.6463     2.9533     3.0557     2.9499     1.5279 
   H  21    7.5395     2.1561     2.6463     2.9499     3.0556     0.7847 
   H  22    3.8917     3.0000     2.3438     1.5763     0.8348     3.6998 
   H  23    3.1021     3.7118     3.0000     2.2154     1.5763     4.4928 
   H  24    2.4059     5.1826     4.5499     3.7809     3.0298     5.6564 
   H  25    3.1512     4.5499     3.9767     3.2390     2.4518     4.9110 
   H  26    4.4726     3.7574     3.3700     2.7807     2.0285     3.7875 
   H  27    2.1828     4.5826     3.8383     3.0610     2.4903     5.4244 
   H  28    1.4155     5.3421     4.5826     3.8150     3.2788     6.2194 
   H  29    1.0813     6.6798     5.9751     5.1905     4.5216     7.3137 
   H  30    1.5968     5.9751     5.2965     4.5140     3.8099     6.5462 
   H  31    0.6200     6.3166     5.5434     4.7897     4.2904     7.2376 
   H  32    0.6201     7.1930     6.4202     5.6658     5.1555     8.0968 
   H  33    0.6200     7.2216     6.4802     5.7026     5.0999     7.9779 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.1653     0.0000 
   H  21    1.5278     0.7971     0.0000 
   H  22    3.4598     3.4440     3.6944     0.0000 
   H  23    4.2226     4.2097     4.4883     0.7971     0.0000 
   H  24    5.5635     4.9562     5.4479     2.2063     1.6888     0.0000 
   H  25    4.8694     4.1621     4.6694     1.6888     1.4515     0.7971 
   H  26    3.8989     2.8610     3.4355     1.6620     2.0355     2.1355 
   H  27    5.1307     5.1201     5.4207     1.7321     0.9350     1.4516 
   H  28    5.9115     5.9023     6.2161     2.5292     1.7320     1.6889 
   H  29    7.1461     6.6842     7.1536     3.6917     2.9752     1.7320 
   H  30    6.4082     5.8887     6.3669     2.9752     2.3120     0.9350 
   H  31    6.9099     6.9214     7.2415     3.5532     2.7562     2.4200 
   H  32    7.7820     7.7289     8.0783     4.4027     3.6062     3.0232 
   H  33    7.7459     7.4503     7.8751     4.2935     3.5239     2.5475 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.3414     0.0000 
   H  27    1.6889     2.7170     0.0000 
   H  28    2.2064     3.3947     0.7971     0.0000 
   H  29    2.5291     3.8653     2.2064     1.6888     0.0000 
   H  30    1.7320     3.0690     1.6888     1.4515     0.7971     0.0000 
   H  31    3.0828     4.3482     1.8216     1.0254     1.5201     1.7880 
   H  32    3.7600     5.0728     2.6726     1.8777     1.6310     2.2129 
   H  33    3.3355     4.6766     2.6420     1.9300     0.8924     1.6343 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.2924048151
   C   2   -0.0485696696
   C   3   -0.0246715443
   C   4   -0.0457511009
   C   5   -0.0088879257
   C   6    0.0101394201
   C   7    0.1589333184
   C   8   -0.0341091018
   C   9   -0.0496054992
   C  10   -0.0775267807
   C  11   -0.0530279524
   C  12   -0.0559017925
   C  13   -0.0652761610
   H  14    0.0268514025
   H  15    0.0268514025
   H  16    0.0314138605
   H  17    0.0314138605
   H  18    0.0269465486
   H  19    0.0269465486
   H  20    0.0344969825
   H  21    0.0344969825
   H  22    0.0307508046
   H  23    0.0307508046
   H  24    0.0268218942
   H  25    0.0268218942
   H  26    0.0575762988
   H  27    0.0265291361
   H  28    0.0265291361
   H  29    0.0262647552
   H  30    0.0262647552
   H  31    0.0229775126
   H  32    0.0229775126
   H  33    0.0229775126


BOND ANGLES
   3    2    4   C3   C3   C3    119.998
   3    2   14   C3   C3   HC    160.004
   3    2   15   C3   C3   HC     79.997
   4    2   14   C3   C3   HC     79.998
   4    2   15   C3   C3   HC    160.005
  14    2   15   HC   C3   HC     80.007
   2    3    5   C3   C3   C2    119.998
   2    3   16   C3   C3   HC     79.997
   2    3   17   C3   C3   HC    160.004
   5    3   16   C2   C3   HC    160.005
   5    3   17   C2   C3   HC     79.998
  16    3   17   HC   C3   HC     80.007
   2    4    6   C3   C3   C3    120.001
   2    4   18   C3   C3   HC    159.993
   2    4   19   C3   C3   HC     79.996
   6    4   18   C3   C3   HC     80.006
   6    4   19   C3   C3   HC    160.003
  18    4   19   HC   C3   HC     79.997
   3    5    7   C3   C2   C2    120.001
   3    5   10   C3   C2   C2    119.998
   7    5   10   C2   C2   C2    120.001
   4    6    7   C3   C3   C2    120.001
   4    6   20   C3   C3   HC    160.002
   4    6   21   C3   C3   HC     79.995
   7    6   20   C2   C3   HC     79.997
   7    6   21   C2   C3   HC    160.004
  20    6   21   HC   C3   HC     80.007
   1    7    5   O2   C2   C2    119.999
   1    7    6   O2   C2   C3    120.001
   5    7    6   C2   C2   C3    120.001
   9    8   10   C3   C3   C2    119.998
   9    8   22   C3   C3   HC    160.004
   9    8   23   C3   C3   HC     79.997
  10    8   22   C2   C3   HC     79.998
  10    8   23   C2   C3   HC    160.005
  22    8   23   HC   C3   HC     80.007
   8    9   11   C3   C3   C3    120.001
   8    9   24   C3   C3   HC    159.996
   8    9   25   C3   C3   HC     79.997
  11    9   24   C3   C3   HC     80.004
  11    9   25   C3   C3   HC    160.002
  24    9   25   HC   C3   HC     79.999
   5   10    8   C2   C2   C3    119.998
   5   10   26   C2   C2   HC    120.002
   8   10   26   C3   C2   HC    120.000
   9   11   12   C3   C3   C3    120.001
   9   11   27   C3   C3   HC     80.004
   9   11   28   C3   C3   HC    160.002
  12   11   27   C3   C3   HC    159.996
  12   11   28   C3   C3   HC     79.997
  27   11   28   HC   C3   HC     79.999
  11   12   13   C3   C3   C3    120.001
  11   12   29   C3   C3   HC    159.996
  11   12   30   C3   C3   HC     79.997
  13   12   29   C3   C3   HC     80.004
  13   12   30   C3   C3   HC    160.002
  29   12   30   HC   C3   HC     79.999
  12   13   31   C3   C3   HC     90.001
  12   13   32   C3   C3   HC    179.974
  12   13   33   C3   C3   HC     89.999
  31   13   32   HC   C3   HC     89.995
  31   13   33   HC   C3   HC    179.974
  32   13   33   HC   C3   HC     90.005


TORSION ANGLES
   4    2    3    5      0.026
   4    2    3   16    179.974
   4    2    3   17    179.974
  14    2    3    5    179.974
  14    2    3   16      0.026
  14    2    3   17      0.026
  15    2    3    5    179.974
  15    2    3   16      0.026
  15    2    3   17      0.026
   3    2    4    6      0.026
   3    2    4   18    179.974
   3    2    4   19    179.974
  14    2    4    6    179.974
  14    2    4   18      0.026
  14    2    4   19      0.026
  15    2    4    6    179.974
  15    2    4   18      0.026
  15    2    4   19      0.026
   2    3    5    7      0.026
   2    3    5   10    179.974
  16    3    5    7    179.974
  16    3    5   10      0.026
  17    3    5    7    179.974
  17    3    5   10      0.026
   2    4    6    7      0.026
   2    4    6   20    179.974
   2    4    6   21    179.974
  18    4    6    7    179.974
  18    4    6   20      0.026
  18    4    6   21      0.026
  19    4    6    7    179.974
  19    4    6   20      0.026
  19    4    6   21      0.026
   3    5    7    1    179.974
   3    5    7    6      0.026
  10    5    7    1      0.026
  10    5    7    6    179.974
   3    5   10    8      0.026
   3    5   10   26    179.974
   7    5   10    8    179.974
   7    5   10   26      0.026
   4    6    7    1    179.974
   4    6    7    5      0.026
  20    6    7    1      0.026
  20    6    7    5    179.974
  21    6    7    1      0.026
  21    6    7    5    179.974
  10    8    9   11    179.974
  10    8    9   24      0.026
  10    8    9   25      0.026
  22    8    9   11      0.026
  22    8    9   24    179.974
  22    8    9   25    179.974
  23    8    9   11      0.026
  23    8    9   24    179.974
  23    8    9   25    179.974
   9    8   10    5    179.974
   9    8   10   26      0.026
  22    8   10    5      0.026
  22    8   10   26    179.974
  23    8   10    5      0.026
  23    8   10   26    179.974
   8    9   11   12    179.974
   8    9   11   27      0.026
   8    9   11   28      0.026
  24    9   11   12      0.026
  24    9   11   27    179.974
  24    9   11   28    179.974
  25    9   11   12      0.026
  25    9   11   27    179.974
  25    9   11   28    179.974
   9   11   12   13    179.974
   9   11   12   29      0.026
   9   11   12   30      0.026
  27   11   12   13      0.026
  27   11   12   29    179.974
  27   11   12   30    179.974
  28   11   12   13      0.026
  28   11   12   29    179.974
  28   11   12   30    179.974
  11   12   13   31      0.026
  11   12   13   32      0.026
  11   12   13   33    179.974
  29   12   13   31    179.974
  29   12   13   32    179.974
  29   12   13   33      0.026
  30   12   13   31    179.974
  30   12   13   32    179.974
  30   12   13   33      0.026