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trans-2-Hexen-1-ol
trans-2-Hexen-1-ol ID: API-42849
CAS:928-95-0
Supplier:APIchem

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SMILES:OCC=CCCC	ChemMol.com
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    3.4641     0.0000 
   C   3    4.3590     1.0001     0.0000 
   C   4    2.6458     1.0000     1.7321     0.0000 
   C   5    5.1962     1.7321     1.0000     2.6458     0.0000 
   C   6    1.7321     1.7320     2.6458     1.0000     3.4641     0.0000 
   C   7    1.0001     2.6457     3.4641     1.7320     4.3589     1.0000 
   H   8    3.1022     0.6199     1.5968     1.0812     2.1829     1.4155 
   H   9    3.8918     0.6200     1.0812     1.5968     1.4155     2.1829 
   H  10    4.8282     1.5968     0.6199     2.1829     1.0812     3.1512 
   H  11    4.0507     1.0812     0.6200     1.4155     1.5968     2.4059 
   H  12    2.8292     1.4158     1.8397     0.6200     2.8292     1.4158 
   H  13    4.9156     1.5201     1.1766     2.5121     0.6200     3.1995 
   H  14    5.7415     2.2901     1.6199     3.2380     0.6200     4.0130 
   H  15    5.5323     2.1115     1.1766     2.9083     0.6200     3.8121 
   H  16    1.8397     1.8396     2.8292     1.4158     3.5191     0.6200 
   H  17    1.5968     2.4059     3.1022     1.4155     4.0507     1.0812 
   H  18    1.0812     3.1512     3.8918     2.1829     4.8282     1.5968 
   H  19    0.6200     4.0130     4.8708     3.1408     5.7415     2.2901 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.4059     0.0000 
   H   9    3.1512     0.7971     0.0000 
   H  10    3.8917     2.2063     1.6887     0.0000 
   H  11    3.1021     1.6887     1.4514     0.7971     0.0000 
   H  12    1.8396     1.6620     2.0354     2.1355     1.3414     0.0000 
   H  13    4.1517     1.8217     1.0254     1.5200     1.7880     2.8250 
   H  14    4.9339     2.6726     1.8777     1.6309     2.2128     3.4457 
   H  15    4.6402     2.6420     1.9300     0.8924     1.6344     2.9660 
   H  16    1.4158     1.3414     2.1355     3.3946     2.7169     1.9436 
   H  17    0.6199     2.3120     2.9752     3.4641     2.6670     1.3414 
   H  18    0.6200     2.9752     3.6918     4.2612     3.4641     2.1355 
   H  19    1.4158     3.6870     4.4691     5.3074     4.5177     3.2380 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    1.2399     0.8768     0.0000 
   H  16    3.1552     4.0130     3.9474     0.0000 
   H  17    3.9245     4.6496     4.2642     1.6620     0.0000 
   H  18    4.6702     5.4201     5.0577     2.0354     0.7971     0.0000 
   H  19    5.4888     6.3006     6.0474     2.4522     1.9203     1.2045 

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



ATOMIC CHARGES
   O   1   -0.3910021068
   C   2   -0.0349388412
   C   3   -0.0524682042
   C   4   -0.0858067335
   C   5   -0.0649982548
   C   6   -0.0628727233
   C   7    0.0623892986
   H   8    0.0307243408
   H   9    0.0307243408
   H  10    0.0265576872
   H  11    0.0265576872
   H  12    0.0569657314
   H  13    0.0229865487
   H  14    0.0229865487
   H  15    0.0229865487
   H  16    0.0591495730
   H  17    0.0601179244
   H  18    0.0601179244
   H  19    0.2098227099


BOND ANGLES
   7    1   19   C3   O3   HO    120.000
   3    2    4   C3   C3   C2    120.001
   3    2    8   C3   C3   HC    159.999
   3    2    9   C3   C3   HC     79.990
   4    2    8   C2   C3   HC     80.000
   4    2    9   C2   C3   HC    160.009
   8    2    9   HC   C3   HC     80.009
   2    3    5   C3   C3   C3    120.001
   2    3   10   C3   C3   HC    159.999
   2    3   11   C3   C3   HC     79.990
   5    3   10   C3   C3   HC     80.000
   5    3   11   C3   C3   HC    160.009
  10    3   11   HC   C3   HC     80.009
   2    4    6   C3   C2   C2    119.999
   2    4   12   C3   C2   HC    120.001
   6    4   12   C2   C2   HC    120.001
   3    5   13   C3   C3   HC     89.999
   3    5   14   C3   C3   HC    179.974
   3    5   15   C3   C3   HC     90.001
  13    5   14   HC   C3   HC     90.000
  13    5   15   HC   C3   HC    179.974
  14    5   15   HC   C3   HC     90.000
   4    6    7   C2   C2   C3    119.999
   4    6   16   C2   C2   HC    120.001
   7    6   16   C3   C2   HC    120.001
   1    7    6   O3   C3   C2    120.001
   1    7   17   O3   C3   HC    159.999
   1    7   18   O3   C3   HC     79.990
   6    7   17   C2   C3   HC     80.000
   6    7   18   C2   C3   HC    160.009
  17    7   18   HC   C3   HC     80.009


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