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(E)-4-Hexen-1-ol
(E)-4-Hexen-1-ol ID: API-42848
CAS:928-92-7
Supplier:APIchem

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SMILES:OCCC/C=C/C	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    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    4.3590     2.6458     1.7321     3.4641     1.0001     0.0000 
   C   7    5.1962     3.4641     2.6458     4.3589     1.7321     1.0000 
   H   8    1.4156     0.6199     1.5967     1.0812     2.1828     3.1512 
   H   9    2.1829     0.6199     1.0812     1.5967     1.4155     2.4060 
   H  10    3.1512     1.5967     0.6199     2.1828     1.0812     1.4156 
   H  11    2.4060     1.0812     0.6199     1.4155     1.5967     2.1829 
   H  12    1.5968     1.0812     1.4155     0.6199     2.4059     3.1022 
   H  13    1.0812     1.5968     2.1829     0.6200     3.1512     3.8918 
   H  14    3.5191     1.8396     1.4158     2.8291     0.6200     1.4158 
   H  15    4.4727     2.8292     1.8397     3.5191     1.4158     0.6200 
   H  16    4.9156     3.1995     2.5121     4.1517     1.5201     1.1766 
   H  17    5.7415     4.0130     3.2380     4.9339     2.2901     1.6199 
   H  18    5.5323     3.8121     2.9083     4.6402     2.1115     1.1766 
   H  19    0.6200     2.2901     3.1408     1.4158     4.0130     4.8708 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.8917     0.0000 
   H   9    3.1022     0.7970     0.0000 
   H  10    2.4060     2.2062     1.6887     0.0000 
   H  11    3.1512     1.6887     1.4514     0.7970     0.0000 
   H  12    4.0507     1.4514     1.6887     1.7320     0.9350     0.0000 
   H  13    4.8282     1.6888     2.2063     2.5291     1.7321     0.7971 
   H  14    1.8397     2.1354     1.3414     1.6620     2.0354     2.7169 
   H  15    1.4158     3.3946     2.7170     1.3415     2.1355     3.0690 
   H  16    0.6200     3.5531     2.7563     2.4199     3.0828     3.9245 
   H  17    0.6200     4.4026     3.6063     3.0231     3.7599     4.6496 
   H  18    0.6200     4.2935     3.5240     2.5475     3.3355     4.2642 
   H  19    5.7415     2.0285     2.7806     3.5955     2.8161     1.9203 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.3946     0.0000 
   H  15    3.8654     1.9436     0.0000 
   H  16    4.6702     1.4245     1.7477     0.0000 
   H  17    5.4201     2.2901     2.0033     0.8768     0.0000 
   H  18    5.0577     2.3470     1.3126     1.2399     0.8768     0.0000 
   H  19    1.2045     4.1077     4.9340     5.4888     6.3006     6.0474 

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



ATOMIC CHARGES
   O   1   -0.3949967243
   C   2   -0.0262858924
   C   3   -0.0326989311
   C   4    0.0444843048
   C   5   -0.0881207125
   C   6   -0.0910312142
   C   7   -0.0468193941
   H   8    0.0290191857
   H   9    0.0290191857
   H  10    0.0308027253
   H  11    0.0308027253
   H  12    0.0557054282
   H  13    0.0557054282
   H  14    0.0568879712
   H  15    0.0566195238
   H  16    0.0271703327
   H  17    0.0271703327
   H  18    0.0271703327
   H  19    0.2093953923


BOND ANGLES
   4    1   19   C3   O3   HO    120.000
   3    2    4   C3   C3   C3    119.999
   3    2    8   C3   C3   HC    160.002
   3    2    9   C3   C3   HC     80.000
   4    2    8   C3   C3   HC     80.000
   4    2    9   C3   C3   HC    160.002
   8    2    9   HC   C3   HC     80.002
   2    3    5   C3   C3   C2    119.999
   2    3   10   C3   C3   HC    160.002
   2    3   11   C3   C3   HC     80.000
   5    3   10   C2   C3   HC     80.000
   5    3   11   C2   C3   HC    160.002
  10    3   11   HC   C3   HC     80.002
   1    4    2   O3   C3   C3    120.001
   1    4   12   O3   C3   HC    159.999
   1    4   13   O3   C3   HC     79.990
   2    4   12   C3   C3   HC     80.000
   2    4   13   C3   C3   HC    160.009
  12    4   13   HC   C3   HC     80.009
   3    5    6   C3   C2   C2    120.001
   3    5   14   C3   C2   HC    120.001
   6    5   14   C2   C2   HC    119.998
   5    6    7   C2   C2   C3    120.001
   5    6   15   C2   C2   HC    119.998
   7    6   15   C3   C2   HC    120.001
   6    7   16   C2   C3   HC     89.999
   6    7   17   C2   C3   HC    179.974
   6    7   18   C2   C3   HC     90.001
  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   12      0.026
  19    1    4   13      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   12      0.026
   3    2    4   13      0.026
   8    2    4    1      0.026
   8    2    4   12    179.974
   8    2    4   13    179.974
   9    2    4    1      0.026
   9    2    4   12    179.974
   9    2    4   13    179.974
   2    3    5    6    179.974
   2    3    5   14      0.026
  10    3    5    6      0.026
  10    3    5   14    179.974
  11    3    5    6      0.026
  11    3    5   14    179.974
   3    5    6    7    179.974
   3    5    6   15      0.026
  14    5    6    7      0.026
  14    5    6   15    179.974
   5    6    7   16      0.026
   5    6    7   17      0.026
   5    6    7   18    179.974
  15    6    7   16    179.974
  15    6    7   17    179.974
  15    6    7   18      0.026