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undeca-1,3,5-triene
undeca-1,3,5-triene ID: AN-17445
CAS:16356-11-9
Supplier:AN PharmaTech Co Ltd

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SMILES:C(CCC=CC=CC=C)CC	61832
FORMULA: C11H18
MASS: 150.2606
EXACT MASS: 150.1408506
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.0000     1.7320     0.0000 
   C   4    1.7320     1.0000     2.6457     0.0000 
   C   5    1.7321     2.6458     1.0001     3.4641     0.0000 
   C   6    2.6458     1.7321     3.4641     1.0001     4.3590     0.0000 
   C   7    3.4641     2.6458     4.3589     1.7321     5.1962     1.0000 
   C   8    4.3589     3.4641     5.1961     2.6458     6.0828     1.7320 
   C   9    5.1962     4.3590     6.0828     3.4642     6.9283     2.6458 
   C  10    6.0828     5.1962     6.9282     4.3590     7.8103     3.4641 
   C  11    6.9282     6.0828     7.8102     5.1962     8.6603     4.3589 
   H  12    0.6199     1.5967     1.0812     2.1828     1.4156     3.1512 
   H  13    0.6199     1.0812     1.5967     1.4155     2.1829     2.4060 
   H  14    1.5968     0.6200     2.1829     1.0812     3.1513     1.4155 
   H  15    1.0812     0.6199     1.4155     1.5967     2.4060     2.1829 
   H  16    1.0812     1.4155     0.6199     2.4059     1.5968     3.1022 
   H  17    1.5968     2.1829     0.6200     3.1512     1.0812     3.8918 
   H  18    1.4155     1.0812     2.4059     0.6199     3.1022     1.5968 
   H  19    2.1829     1.5968     3.1512     0.6200     3.8918     1.0812 
   H  20    2.1115     2.9083     1.1767     3.8121     0.6200     4.6403 
   H  21    2.2901     3.2380     1.6200     4.0130     0.6200     4.9340 
   H  22    1.5201     2.5121     1.1766     3.1995     0.6200     4.1518 
   H  23    2.8292     1.8397     3.5191     1.4158     4.4727     0.6200 
   H  24    3.5191     2.8292     4.4726     1.8397     5.2331     1.4158 
   H  25    4.4726     3.5191     5.2330     2.8292     6.1648     1.8396 
   H  26    5.2331     4.4727     6.1648     3.5192     6.9560     2.8292 
   H  27    6.1648     5.2331     6.9559     4.4727     7.8744     3.5191 
   H  28    6.9559     6.1648     7.8743     5.2331     8.6825     4.4726 
   H  29    7.4715     6.6018     8.3333     5.7415     9.2024     4.8707 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     1.0001     0.0000 
   C  10    2.6458     1.7321     1.0000     0.0000 
   C  11    3.4641     2.6458     1.7320     1.0000     0.0000 
   H  12    3.8917     4.8281     5.6148     6.5338     7.3421     0.0000 
   H  13    3.1022     4.0507     4.8211     5.7470     6.5469     0.7970 
   H  14    2.4059     3.1021     4.0507     4.8210     5.7469     2.2063 
   H  15    3.1512     3.8917     4.8282     5.6148     6.5338     1.6887 
   H  16    4.0507     4.8210     5.7470     6.5469     7.4597     1.4514 
   H  17    4.8282     5.6148     6.5339     7.3422     8.2506     1.6888 
   H  18    2.1829     3.1512     3.8918     4.8282     5.6148     1.7320 
   H  19    1.4155     2.4059     3.1022     4.0507     4.8210     2.5291 
   H  20    5.5323     6.3723     7.2582     8.1044     8.9864     1.9301 
   H  21    5.7415     6.6486     7.4716     8.3705     9.2024     1.8778 
   H  22    4.9156     5.8449     6.6400     7.5558     8.3675     1.0255 
   H  23    1.4158     1.8396     2.8292     3.5191     4.4726     3.3946 
   H  24    0.6200     1.4158     1.8397     2.8292     3.5191     3.8653 
   H  25    1.4158     0.6200     1.4158     1.8397     2.8292     4.9903 
   H  26    1.8397     1.4158     0.6200     1.4158     1.8396     5.5966 
   H  27    2.8292     1.8397     1.4158     0.6200     1.4158     6.6546 
   H  28    3.5191     2.8292     1.8396     1.4158     0.6200     7.3281 
   H  29    4.0130     3.1408     2.2900     1.4157     0.6200     7.9027 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6888     0.0000 
   H  15    1.4514     0.7971     0.0000 
   H  16    1.6887     1.7321     0.9350     0.0000 
   H  17    2.2063     2.5292     1.7321     0.7971     0.0000 
   H  18    0.9350     1.4514     1.6887     2.3120     2.9752     0.0000 
   H  19    1.7321     1.6887     2.2063     2.9752     3.6918     0.7971 
   H  20    2.6420     3.3356     2.5475     1.6344     0.8924     3.5240 
   H  21    2.6726     3.7600     3.0231     2.2128     1.6309     3.6063 
   H  22    1.8217     3.0828     2.4199     1.7880     1.5200     2.7563 
   H  23    2.7170     1.3414     2.1355     3.0690     3.8654     2.0354 
   H  24    3.0690     2.7169     3.3946     4.2428     4.9904     2.1355 
   H  25    4.2428     3.0689     3.8653     4.7998     5.5966     3.3946 
   H  26    4.7999     4.2428     4.9904     5.8840     6.6547     3.8654 
   H  27    5.8840     4.7998     5.5966     6.5313     7.3282     4.9904 
   H  28    6.5313     5.8839     6.6546     7.5657     8.3466     5.5966 
   H  29    7.1101     6.2360     7.0291     7.9604     8.7550     6.1816 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.2936     0.0000 
   H  21    4.4027     0.8768     0.0000 
   H  22    3.5532     1.2399     0.8768     0.0000 
   H  23    1.6620     4.6767     5.0728     4.3483     0.0000 
   H  24    1.3414     5.6264     5.7415     4.8869     1.9436     0.0000 
   H  25    2.7169     6.3988     6.7523     5.9861     1.7320     1.9436 
   H  26    3.0690     7.3302     7.4716     6.6188     3.1269     1.7321 
   H  27    4.2428     8.1252     8.4530     7.6655     3.4641     3.1269 
   H  28    4.7998     9.0446     9.2024     8.3507     4.6666     3.4641 
   H  29    5.3919     9.5099     9.7538     8.9275     4.9339     4.1077 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    1.9436     0.0000 
   H  27    1.7321     1.9436     0.0000 
   H  28    3.1269     1.7320     1.9436     0.0000 
   H  29    3.2380     2.4521     1.6199     1.0739     0.0000 



ATOMIC CHARGES
   C   1   -0.0530280655
   C   2   -0.0496152148
   C   3   -0.0559017930
   C   4   -0.0344684918
   C   5   -0.0652761610
   C   6   -0.0840069108
   C   7   -0.0656876851
   C   8   -0.0620703572
   C   9   -0.0623163719
   C  10   -0.0688665174
   C  11   -0.0986916726
   H  12    0.0265291356
   H  13    0.0265291356
   H  14    0.0268217853
   H  15    0.0268217853
   H  16    0.0262647552
   H  17    0.0262647552
   H  18    0.0307412121
   H  19    0.0307412121
   H  20    0.0229775126
   H  21    0.0229775126
   H  22    0.0229775126
   H  23    0.0572035393
   H  24    0.0614478410
   H  25    0.0617486659
   H  26    0.0617405802
   H  27    0.0611799785
   H  28    0.0534811610
   H  29    0.0534811610


BOND ANGLES
   2    1    3   C3   C3   C3    119.999
   2    1   12   C3   C3   HC    160.002
   2    1   13   C3   C3   HC     80.000
   3    1   12   C3   C3   HC     80.000
   3    1   13   C3   C3   HC    160.002
  12    1   13   HC   C3   HC     80.002
   1    2    4   C3   C3   C3    119.999
   1    2   14   C3   C3   HC    160.009
   1    2   15   C3   C3   HC     80.000
   4    2   14   C3   C3   HC     79.993
   4    2   15   C3   C3   HC    160.002
  14    2   15   HC   C3   HC     80.009
   1    3    5   C3   C3   C3    120.001
   1    3   16   C3   C3   HC     80.000
   1    3   17   C3   C3   HC    160.009
   5    3   16   C3   C3   HC    159.999
   5    3   17   C3   C3   HC     79.990
  16    3   17   HC   C3   HC     80.009
   2    4    6   C3   C3   C2    120.001
   2    4   18   C3   C3   HC     80.000
   2    4   19   C3   C3   HC    160.009
   6    4   18   C2   C3   HC    159.999
   6    4   19   C2   C3   HC     79.990
  18    4   19   HC   C3   HC     80.009
   3    5   20   C3   C3   HC     90.004
   3    5   21   C3   C3   HC    179.974
   3    5   22   C3   C3   HC     89.996
  20    5   21   HC   C3   HC     90.000
  20    5   22   HC   C3   HC    179.974
  21    5   22   HC   C3   HC     90.000
   4    6    7   C3   C2   C2    120.001
   4    6   23   C3   C2   HC    119.998
   7    6   23   C2   C2   HC    120.001
   6    7    8   C2   C2   C2    119.999
   6    7   24   C2   C2   HC    120.001
   8    7   24   C2   C2   HC    120.001
   7    8    9   C2   C2   C2    120.001
   7    8   25   C2   C2   HC    120.001
   9    8   25   C2   C2   HC    119.998
   8    9   10   C2   C2   C2    120.001
   8    9   26   C2   C2   HC    119.998
  10    9   26   C2   C2   HC    120.001
   9   10   11   C2   C2   C2    119.999
   9   10   27   C2   C2   HC    120.001
  11   10   27   C2   C2   HC    120.001
  10   11   28   C2   C2   HC    120.001
  10   11   29   C2   C2   HC    119.998
  28   11   29   HC   C2   HC    120.002


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