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2-butylidenecyclopentanone
2-butylidenecyclopentanone ID: AN-17451
CAS:16424-32-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1C(=CCCC)CCC1	85999
FORMULA: C9H14O
MASS: 138.2069
EXACT MASS: 138.1044651
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.5876     0.0000 
   C   3    2.5876     0.9999     0.0000 
   C   4    1.7820     1.0000     1.6180     0.0000 
   C   5    1.7820     1.6180     1.0000     1.6180     0.0000 
   C   6    1.0000     1.6180     1.6180     1.0000     0.9999     0.0000 
   C   7    2.1756     1.7820     2.5876     1.0000     2.5876     1.7820 
   C   8    3.1718     2.0886     3.0608     1.7320     3.3317     2.6767 
   C   9    3.8234     3.0883     4.0553     2.6457     4.2636     3.5129 
   C  10    4.7901     3.7046     4.7030     3.4641     5.0579     4.3965 
   H  11    3.1853     0.6200     1.1202     1.6116     2.0014     2.1989 
   H  12    2.8881     0.6201     1.6116     1.1202     2.1989     2.0014 
   H  13    2.8881     1.6116     0.6200     2.1989     1.1202     2.0014 
   H  14    3.1853     1.1201     0.6199     2.0013     1.6116     2.1988 
   H  15    1.5350     2.1989     1.6117     2.0014     0.6200     1.1201 
   H  16    2.2972     2.0014     1.1202     2.1989     0.6200     1.6116 
   H  17    2.0051     2.3267     3.0317     1.4158     2.8490     1.9172 
   H  18    3.0800     1.5291     2.5233     1.4156     2.9195     2.4139 
   H  19    3.7463     2.2948     3.2946     2.1829     3.7158     3.1693 
   H  20    4.1384     3.6737     4.6240     3.1512     4.7633     3.9512 
   H  21    3.3463     3.0312     3.9388     2.4060     4.0031     3.1646 
   H  22    4.6876     3.2906     4.2887     3.1995     4.7410     4.1757 
   H  23    5.3957     4.1623     5.1614     4.0130     5.5837     4.9666 
   H  24    4.9685     4.1701     5.1589     3.8121     5.4275     4.6895 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    2.6457     1.7320     1.0000     0.0000 
   H  11    2.2972     2.3947     3.3785     3.8564     0.0000 
   H  12    1.5350     1.5713     2.5633     3.1118     0.8297     0.0000 
   H  13    3.1853     3.6807     4.6753     5.3160     1.6169     2.2129 
   H  14    2.8880     3.1768     4.1746     4.7094     0.8704     1.6169 
   H  15    2.8881     3.7316     4.6109     5.4630     2.6163     2.7509 
   H  16    3.1853     3.8801     4.8338     5.5924     2.2380     2.6163 
   H  17    0.6201     1.4158     1.8397     2.8292     2.8774     2.1434 
   H  18    1.0813     0.6200     1.5967     2.1828     1.7823     0.9691 
   H  19    1.5968     0.6200     1.0812     1.4155     2.4497     1.6966 
   H  20    2.1828     1.5967     0.6200     1.0813     3.9883     3.1677 
   H  21    1.4156     1.0813     0.6200     1.5967     3.4208     2.5913 
   H  22    2.5121     1.5200     1.1766     0.6200     3.3696     2.6780 
   H  23    3.2380     2.2901     1.6200     0.6201     4.2450     3.5521 
   H  24    2.9083     2.1115     1.1766     0.6201     4.3771     3.6006 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8297     0.0000 
   H  15    1.6170     2.2129     0.0000 
   H  16    0.8704     1.6169     0.8298     0.0000 
   H  17    3.5992     3.4011     3.0317     3.4669     0.0000 
   H  18    3.1393     2.5853     3.3846     3.4252     1.6621     0.0000 
   H  19    3.9045     3.2963     4.1714     4.2209     2.0355     0.7971 
   H  20    5.2426     4.7718     5.0660     5.3500     2.1355     2.2064 
   H  21    4.5514     4.1483     4.2824     4.5999     1.3414     1.6889 
   H  22    4.8900     4.2354     5.1939     5.2409     2.8250     1.8216 
   H  23    5.7648     5.1117     6.0143     6.0978     3.4458     2.6726 
   H  24    5.7773     5.2143     5.7864     5.9877     2.9660     2.6421 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6888     0.0000 
   H  21    1.4516     0.7970     0.0000 
   H  22    1.0254     1.5201     1.7880     0.0000 
   H  23    1.8777     1.6310     2.2128     0.8768     0.0000 
   H  24    1.9301     0.8924     1.6343     1.2400     0.8769     0.0000 




ATOMIC CHARGES
   O   1   -0.2924046840
   C   2   -0.0242880157
   C   3   -0.0419566424
   C   4   -0.0088771346
   C   5    0.0104265801
   C   6    0.1589430478
   C   7   -0.0775353050
   C   8   -0.0343579720
   C   9   -0.0524500383
   C  10   -0.0649980265
   H  11    0.0314243930
   H  12    0.0314243930
   H  13    0.0272501323
   H  14    0.0272501323
   H  15    0.0345064148
   H  16    0.0345064148
   H  17    0.0575761899
   H  18    0.0307423289
   H  19    0.0307423289
   H  20    0.0265579070
   H  21    0.0265579070
   H  22    0.0229865495
   H  23    0.0229865495
   H  24    0.0229865495


BOND ANGLES
   3    2    4   C3   C3   C2    108.001
   3    2   11   C3   C3   HC     84.007
   3    2   12   C3   C3   HC    168.003
   4    2   11   C2   C3   HC    167.992
   4    2   12   C2   C3   HC     83.996
  11    2   12   HC   C3   HC     83.996
   2    3    5   C3   C3   C3    108.000
   2    3   13   C3   C3   HC    167.999
   2    3   14   C3   C3   HC     84.000
   5    3   13   C3   C3   HC     84.001
   5    3   14   C3   C3   HC    167.999
  13    3   14   HC   C3   HC     83.999
   2    4    6   C3   C2   C2    107.997
   2    4    7   C3   C2   C2    126.001
   6    4    7   C2   C2   C2    126.001
   3    5    6   C3   C3   C2    108.000
   3    5   15   C3   C3   HC    168.001
   3    5   16   C3   C3   HC     84.001
   6    5   15   C2   C3   HC     83.999
   6    5   16   C2   C3   HC    167.999
  15    5   16   HC   C3   HC     84.001
   1    6    4   O2   C2   C2    126.000
   1    6    5   O2   C2   C3    125.998
   4    6    5   C2   C2   C3    108.001
   4    7    8   C2   C2   C3    120.001
   4    7   17   C2   C2   HC    119.997
   8    7   17   C3   C2   HC    120.002
   7    8    9   C2   C3   C3    120.001
   7    8   18   C2   C3   HC     80.004
   7    8   19   C2   C3   HC    160.002
   9    8   18   C3   C3   HC    159.996
   9    8   19   C3   C3   HC     79.997
  18    8   19   HC   C3   HC     79.999
   8    9   10   C3   C3   C3    120.001
   8    9   20   C3   C3   HC    159.996
   8    9   21   C3   C3   HC     80.006
  10    9   20   C3   C3   HC     80.004
  10    9   21   C3   C3   HC    159.993
  20    9   21   HC   C3   HC     79.990
   9   10   22   C3   C3   HC     90.001
   9   10   23   C3   C3   HC    179.974
   9   10   24   C3   C3   HC     90.004
  22   10   23   HC   C3   HC     89.995
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     90.000


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