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hexa-2,4-dienyl 2-methylpropanoate
hexa-2,4-dienyl 2-methylpropanoate ID: AN-17457
CAS:16491-24-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)C(C)C)CC=CC=CC	86015
FORMULA: C10H16O2
MASS: 168.2328
EXACT MASS: 168.1150298
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    1.7320     1.7320     0.0000 
   C   4    2.6457     2.0000     1.0000     0.0000 
   C   5    2.0000     2.6457     1.0000     1.7320     0.0000 
   C   6    1.0000     1.0000     1.0000     1.7320     1.7320     0.0000 
   C   7    1.0001     2.0000     2.6458     3.4641     3.0000     1.7321 
   C   8    1.7321     3.0000     3.4641     4.3589     3.6055     2.6458 
   C   9    2.6458     3.6055     4.3589     5.1961     4.5826     3.4641 
   C  10    3.4642     4.5826     5.1962     6.0828     5.2915     4.3590 
   C  11    4.3590     5.2915     6.0828     6.9282     6.2450     5.1962 
   C  12    5.1962     6.2450     6.9282     7.8102     7.0000     6.0828 
   H  13    2.2900     2.2900     0.6200     0.8743     0.8743     1.6199 
   H  14    2.5558     2.9083     1.1766     1.5200     0.6200     2.1114 
   H  15    2.3715     3.2380     1.6200     2.2901     0.6200     2.2901 
   H  16    1.4955     2.5121     1.1766     2.1114     0.6200     1.5200 
   H  17    2.5120     1.4955     1.1766     0.6200     2.1114     1.5200 
   H  18    3.2380     2.3716     1.6200     0.6201     2.2901     2.2901 
   H  19    2.9082     2.5557     1.1766     0.6200     1.5200     2.1114 
   H  20    1.5968     2.1944     3.1512     3.8917     3.5888     2.1829 
   H  21    1.0812     1.4332     2.4059     3.1021     2.9560     1.4155 
   H  22    1.8397     3.3533     3.5191     4.4726     3.4849     2.8292 
   H  23    2.8292     3.4849     4.4726     5.2330     4.8212     3.5191 
   H  24    3.5192     4.8213     5.2331     6.1648     5.2101     4.4727 
   H  25    4.4727     5.2101     6.1648     6.9559     6.4222     5.2331 
   H  26    4.9156     6.1022     6.6399     7.5557     6.6344     5.8449 
   H  27    5.7415     6.8428     7.4715     8.3704     7.4969     6.6486 
   H  28    5.5323     6.4446     7.2581     8.1043     7.3996     6.3723 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    2.6458     1.7321     1.0001     0.0000 
   C  11    3.4641     2.6458     1.7321     1.0000     0.0000 
   C  12    4.3589     3.4641     2.6458     1.7320     1.0000     0.0000 
   H  13    3.2380     4.0130     4.9339     5.7415     6.6486     7.4715 
   H  14    3.5505     4.2047     5.1724     5.9015     6.8485     7.6142 
   H  15    3.3533     3.8242     4.8212     5.4429     6.4222     7.1151 
   H  16    2.4825     3.0148     4.0019     4.6842     5.6451     6.3870 
   H  17    3.1995     4.1517     4.9155     5.8449     6.6399     7.5557 
   H  18    4.0131     4.9340     5.7415     6.6487     7.4716     8.3705 
   H  19    3.8121     4.6402     5.5322     6.3723     7.2581     8.1043 
   H  20    0.6199     1.0812     1.4155     2.4060     3.1022     4.0507 
   H  21    0.6200     1.5968     2.1829     3.1513     3.8918     4.8282 
   H  22    1.4158     0.6200     1.4158     1.8397     2.8292     3.5191 
   H  23    1.8396     1.4158     0.6200     1.4158     1.8397     2.8292 
   H  24    2.8292     1.8397     1.4158     0.6200     1.4158     1.8396 
   H  25    3.5191     2.8292     1.8397     1.4158     0.6200     1.4158 
   H  26    4.1517     3.1995     2.5121     1.5200     1.1766     0.6200 
   H  27    4.9339     4.0130     3.2380     2.2900     1.6199     0.6200 
   H  28    4.6402     3.8121     2.9083     2.1114     1.1766     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.6950     0.0000 
   H  15    1.4158     0.8768     0.0000 
   H  16    1.3470     1.2400     0.8768     0.0000 
   H  17    1.3470     2.0379     2.7145     2.3520     0.0000 
   H  18    1.4158     1.9721     2.8059     2.7145     0.8769     0.0000 
   H  19    0.6950     1.1121     1.9721     2.0379     1.2399     0.8768 
   H  20    3.7599     4.1207     3.9640     3.0901     3.5531     4.4027 
   H  21    3.0231     3.4424     3.4017     2.5288     2.7562     3.6063 
   H  22    4.0130     4.1017     3.6055     2.8694     4.3482     5.0728 
   H  23    5.0727     5.3850     5.1242     4.2731     4.8868     5.7415 
   H  24    5.7415     5.8286     5.2915     4.5920     5.9861     6.7524 
   H  25    6.7523     7.0104     6.6527     5.8405     6.6187     7.4716 
   H  26    7.1587     7.2530     6.7062     6.0161     7.3448     8.1335 
   H  27    8.0020     8.1145     7.5792     6.8798     8.1334     8.9385 
   H  28    7.8211     8.0071     7.5527     6.7943     7.8102     8.6455 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.2935     0.0000 
   H  21    3.5239     0.7971     0.0000 
   H  22    4.6766     1.6620     2.0354     0.0000 
   H  23    5.6263     1.3414     2.1355     1.9436     0.0000 
   H  24    6.3988     2.7170     3.3947     1.7321     1.9436     0.0000 
   H  25    7.3301     3.0690     3.8654     3.1269     1.7321     1.9436 
   H  26    7.8102     3.9245     4.6702     3.1552     2.8250     1.4244 
   H  27    8.6454     4.6496     5.4201     4.0130     3.4457     2.2900 
   H  28    8.4337     4.2642     5.0577     3.9474     2.9660     2.3470 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    1.7477     0.0000 
   H  27    2.0033     0.8768     0.0000 
   H  28    1.3126     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4602795900
   O   2   -0.2505487210
   C   3    0.0508413212
   C   4   -0.0525477199
   C   5   -0.0525477199
   C   6    0.3099604167
   C   7    0.1109885855
   C   8   -0.0470380036
   C   9   -0.0628266117
   C  10   -0.0661399699
   C  11   -0.0871145851
   C  12   -0.0465268725
   H  13    0.0407840396
   H  14    0.0237455704
   H  15    0.0237455704
   H  16    0.0237455704
   H  17    0.0237455704
   H  18    0.0237455704
   H  19    0.0237455704
   H  20    0.0742677762
   H  21    0.0742677762
   H  22    0.0605458948
   H  23    0.0615435594
   H  24    0.0614312371
   H  25    0.0569270657
   H  26    0.0271795662
   H  27    0.0271795662
   H  28    0.0271795662


BOND ANGLES
   6    1    7   C2   O3   C3    120.001
   4    3    5   C3   C3   C3    120.001
   4    3    6   C3   C3   C2    119.999
   4    3   13   C3   C3   HC     60.002
   5    3    6   C3   C3   C2    120.001
   5    3   13   C3   C3   HC     59.998
   6    3   13   C2   C3   HC    179.974
   3    4   17   C3   C3   HC     89.999
   3    4   18   C3   C3   HC    179.974
   3    4   19   C3   C3   HC     90.001
  17    4   18   HC   C3   HC     90.005
  17    4   19   HC   C3   HC    179.974
  18    4   19   HC   C3   HC     89.995
   3    5   14   C3   C3   HC     90.000
   3    5   15   C3   C3   HC    179.974
   3    5   16   C3   C3   HC     90.000
  14    5   15   HC   C3   HC     90.000
  14    5   16   HC   C3   HC    179.974
  15    5   16   HC   C3   HC     90.000
   1    6    2   O3   C2   O2    120.001
   1    6    3   O3   C2   C3    119.999
   2    6    3   O2   C2   C3    120.001
   1    7    8   O3   C3   C2    120.001
   1    7   20   O3   C3   HC    159.999
   1    7   21   O3   C3   HC     79.990
   8    7   20   C2   C3   HC     80.000
   8    7   21   C2   C3   HC    160.009
  20    7   21   HC   C3   HC     80.009
   7    8    9   C3   C2   C2    119.999
   7    8   22   C3   C2   HC    120.001
   9    8   22   C2   C2   HC    120.001
   8    9   10   C2   C2   C2    120.001
   8    9   23   C2   C2   HC    120.001
  10    9   23   C2   C2   HC    119.998
   9   10   11   C2   C2   C2    120.001
   9   10   24   C2   C2   HC    119.998
  11   10   24   C2   C2   HC    120.001
  10   11   12   C2   C2   C3    119.999
  10   11   25   C2   C2   HC    120.001
  12   11   25   C3   C2   HC    120.001
  11   12   26   C2   C3   HC     89.999
  11   12   27   C2   C3   HC    179.974
  11   12   28   C2   C3   HC     90.001
  26   12   27   HC   C3   HC     90.000
  26   12   28   HC   C3   HC    179.974
  27   12   28   HC   C3   HC     90.000


TORSION ANGLES
   7    1    6    2      0.026
   7    1    6    3    179.974
   6    1    7    8    179.974
   6    1    7   20      0.026
   6    1    7   21      0.026
   5    3    4   17    179.974
   5    3    4   18      0.026
   5    3    4   19      0.026
   6    3    4   17      0.026
   6    3    4   18    179.974
   6    3    4   19    179.974
  13    3    4   17    179.974
  13    3    4   18      0.026
  13    3    4   19      0.026
   4    3    5   14      0.026
   4    3    5   15    180.000
   4    3    5   16    179.974
   6    3    5   14    179.974
   6    3    5   15    180.000
   6    3    5   16      0.026
  13    3    5   14      0.026
  13    3    5   15    180.000
  13    3    5   16    179.974
   4    3    6    1    179.974
   4    3    6    2      0.026
   5    3    6    1      0.026
   5    3    6    2    179.974
  13    3    6    1      0.026
  13    3    6    2    179.974
   1    7    8    9    179.974
   1    7    8   22      0.026
  20    7    8    9      0.026
  20    7    8   22    179.974
  21    7    8    9      0.026
  21    7    8   22    179.974
   7    8    9   10    179.974
   7    8    9   23      0.026
  22    8    9   10      0.026
  22    8    9   23    179.974
   8    9   10   11    179.974
   8    9   10   24      0.026
  23    9   10   11      0.026
  23    9   10   24    179.974
   9   10   11   12    179.974
   9   10   11   25      0.026
  24   10   11   12      0.026
  24   10   11   25    179.974
  10   11   12   26      0.026
  10   11   12   27      0.026
  10   11   12   28    179.974
  25   11   12   26    179.974
  25   11   12   27    179.974
  25   11   12   28      0.026