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hex-2-en-3-ol
hex-2-en-3-ol ID: AN-17439
CAS:16239-11-5
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=CC)CCC	85978
FORMULA: C6H12O
MASS: 100.1589
EXACT MASS: 100.0888150
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7321     0.0000 
   C   3    2.6458     1.0000     0.0000 
   C   4    1.0001     1.0000     1.7320     0.0000 
   C   5    3.4641     1.7320     1.0000     2.6457     0.0000 
   C   6    1.7321     1.7320     2.0000     1.0000     2.9999     0.0000 
   C   7    2.0000     2.6458     3.0000     1.7321     4.0000     1.0001 
   H   8    2.1829     0.6200     1.0813     1.5967     1.4156     2.3451 
   H   9    1.4157     0.6200     1.5967     1.0813     2.1828     2.0296 
   H  10    2.4060     1.0812     0.6199     1.4155     1.5967     1.4332 
   H  11    3.1512     1.5967     0.6199     2.1828     1.0812     2.1943 
   H  12    3.8121     2.1114     1.1766     2.9082     0.6200     3.0633 
   H  13    4.0131     2.2901     1.6200     3.2380     0.6201     3.6200 
   H  14    3.1995     1.5200     1.1766     2.5120     0.6200     3.0633 
   H  15    2.2901     1.8397     1.7732     1.4158     2.7430     0.6200 
   H  16    1.4956     2.5121     3.0634     1.5201     4.0478     1.1767 
   H  17    2.3716     3.2380     3.6200     2.2901     4.6200     1.6200 
   H  18    2.5558     2.9083     3.0634     2.1114     4.0477     1.1766 
   H  19    0.6200     2.2901     3.1408     1.4158     4.0130     1.8397 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.2657     0.0000 
   H   9    2.8114     0.7970     0.0000 
   H  10    2.4267     1.4515     1.6888     0.0000 
   H  11    3.1671     1.6888     2.2063     0.7970     0.0000 
   H  12    4.0478     1.9300     2.6420     1.6343     0.8924     0.0000 
   H  13    4.6201     1.8778     2.6726     2.2128     1.6309     0.8768 
   H  14    4.0477     1.0254     1.8216     1.7879     1.5200     1.2399 
   H  15    1.4158     2.3980     2.2861     1.1541     1.7992     2.6913 
   H  16    0.6200     3.1165     2.5412     2.5566     3.3424     4.1878 
   H  17    0.6200     3.8564     3.3548     3.0448     3.7773     4.6614 
   H  18    0.6200     3.5194     3.1811     2.4516     3.1077     4.0000 
   H  19    1.7732     2.7806     2.0285     2.8161     3.5955     4.3170 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8769     0.0000 
   H  15    3.3533     2.9282     0.0000 
   H  16    4.6615     4.0000     1.7478     0.0000 
   H  17    5.2400     4.6614     2.0033     0.8768     0.0000 
   H  18    4.6614     4.1877     1.3126     1.2399     0.8768     0.0000 
   H  19    4.5802     3.7869     2.4522     1.1752     2.0000     2.3825 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.5113627288
   C   2    0.0041194219
   C   3   -0.0490924602
   C   4    0.0898828725
   C   5   -0.0648842698
   C   6   -0.0497995401
   C   7   -0.0434310252
   H   8    0.0342981572
   H   9    0.0342981572
   H  10    0.0266706193
   H  11    0.0266706193
   H  12    0.0229879701
   H  13    0.0229879701
   H  14    0.0229879701
   H  15    0.0601954132
   H  16    0.0272815450
   H  17    0.0272815450
   H  18    0.0272815450
   H  19    0.2916262183


BOND ANGLES
   4    1   19   C2   O2   HO    120.000
   3    2    4   C3   C3   C2    119.999
   3    2    8   C3   C3   HC     80.006
   3    2    9   C3   C3   HC    159.996
   4    2    8   C2   C3   HC    159.996
   4    2    9   C2   C3   HC     80.006
   8    2    9   HC   C3   HC     79.990
   2    3    5   C3   C3   C3    119.999
   2    3   10   C3   C3   HC     80.000
   2    3   11   C3   C3   HC    160.002
   5    3   10   C3   C3   HC    160.002
   5    3   11   C3   C3   HC     80.000
  10    3   11   HC   C3   HC     80.002
   1    4    2   O2   C2   C3    120.001
   1    4    6   O2   C2   C2    119.998
   2    4    6   C3   C2   C2    120.001
   3    5   12   C3   C3   HC     90.001
   3    5   13   C3   C3   HC    179.974
   3    5   14   C3   C3   HC     89.999
  12    5   13   HC   C3   HC     89.995
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     90.005
   4    6    7   C2   C2   C3    119.998
   4    6   15   C2   C2   HC    120.002
   7    6   15   C3   C2   HC    120.000
   6    7   16   C2   C3   HC     90.004
   6    7   17   C2   C3   HC    179.974
   6    7   18   C2   C3   HC     89.996
  16    7   17   HC   C3   HC     90.000
  16    7   18   HC   C3   HC    179.974
  17    7   18   HC   C3   HC     90.000


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