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Leaf alcohol
Leaf alcohol ID: API-42850
CAS:928-96-1
Supplier:APIchem

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SMILES:OCC/C=C\CC	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    3.6055     2.0000     0.0000 
   C   4    2.6458     1.0000     1.7320     0.0000 
   C   5    3.4641     1.7320     1.0000     1.0000     0.0000 
   C   6    1.0001     1.0000     2.9999     1.7320     2.6457     0.0000 
   C   7    4.5826     3.0000     1.0001     2.6458     1.7321     4.0000 
   H   8    2.1829     0.6199     1.4332     1.0812     1.4155     1.5967 
   H   9    1.4156     0.6199     2.1943     1.5967     2.1828     1.0812 
   H  10    3.6167     2.1943     0.6200     2.1829     1.5967     3.1671 
   H  11    2.9899     1.4332     0.6199     1.4155     1.0812     2.4267 
   H  12    2.8292     1.4158     2.2901     0.6200     1.4158     1.8396 
   H  13    4.0131     2.2901     1.4158     1.4158     0.6201     3.1408 
   H  14    1.0813     1.5968     3.5889     2.1829     3.1512     0.6201 
   H  15    1.5968     1.0813     2.9561     1.4156     2.4059     0.6200 
   H  16    4.7391     3.0634     1.1767     2.5121     1.5201     4.0478 
   H  17    5.1928     3.6200     1.6200     3.2380     2.2901     4.6200 
   H  18    4.5068     3.0634     1.1766     2.9083     2.1114     4.0477 
   H  19    0.6200     2.2901     4.2100     3.1408     4.0130     1.4158 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.4267     0.0000 
   H   9    3.1671     0.7970     0.0000 
   H  10    1.0813     1.5763     2.2153     0.0000 
   H  11    1.5968     0.8348     1.5763     0.7971     0.0000 
   H  12    3.1408     1.6620     2.0354     2.7806     2.0285     0.0000 
   H  13    1.8397     2.0285     2.7806     2.0354     1.6620     1.6200 
   H  14    4.5876     2.2064     1.6889     3.7809     3.0299     2.1355 
   H  15    3.9400     1.6888     1.4515     3.2391     2.4519     1.3414 
   H  16    0.6200     2.5566     3.3424     1.5201     1.7880     2.9171 
   H  17    0.6200     3.0448     3.7773     1.6309     2.2128     3.7058 
   H  18    0.6200     2.4516     3.1077     0.8924     1.6343     3.4624 
   H  19    5.1928     2.7806     2.0285     4.2354     3.5974     3.2380 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.5956     0.0000 
   H  15    2.8161     0.7971     0.0000 
   H  16    1.4245     4.6008     3.8924     0.0000 
   H  17    2.2901     5.2070     4.5535     0.8768     0.0000 
   H  18    2.3470     4.6576     4.0823     1.2399     0.8768     0.0000 
   H  19    4.5380     1.2046     1.9203     5.3313     5.8050     5.1259 

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



ATOMIC CHARGES
   O   1   -0.3947045898
   C   2   -0.0114713776
   C   3   -0.0376074606
   C   4   -0.0857869046
   C   5   -0.0881189070
   C   6    0.0476166073
   C   7   -0.0618207118
   H   8    0.0329426201
   H   9    0.0329426201
   H  10    0.0304662351
   H  11    0.0304662351
   H  12    0.0569678583
   H  13    0.0568878828
   H  14    0.0560014517
   H  15    0.0560014517
   H  16    0.0232696743
   H  17    0.0232696743
   H  18    0.0232696743
   H  19    0.2094079665


BOND ANGLES
   6    1   19   C3   O3   HO    120.000
   4    2    6   C2   C3   C3    119.999
   4    2    8   C2   C3   HC     80.000
   4    2    9   C2   C3   HC    160.002
   6    2    8   C3   C3   HC    160.002
   6    2    9   C3   C3   HC     80.000
   8    2    9   HC   C3   HC     80.002
   5    3    7   C2   C3   C3    119.998
   5    3   10   C2   C3   HC    160.004
   5    3   11   C2   C3   HC     79.995
   7    3   10   C3   C3   HC     79.998
   7    3   11   C3   C3   HC    160.007
  10    3   11   HC   C3   HC     80.009
   2    4    5   C3   C2   C2    119.999
   2    4   12   C3   C2   HC    120.001
   5    4   12   C2   C2   HC    120.001
   3    5    4   C3   C2   C2    120.001
   3    5   13   C3   C2   HC    119.997
   4    5   13   C2   C2   HC    120.002
   1    6    2   O3   C3   C3    120.001
   1    6   14   O3   C3   HC     79.996
   1    6   15   O3   C3   HC    159.993
   2    6   14   C3   C3   HC    160.003
   2    6   15   C3   C3   HC     80.006
  14    6   15   HC   C3   HC     79.997
   3    7   16   C3   C3   HC     90.004
   3    7   17   C3   C3   HC    179.974
   3    7   18   C3   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    6    2    179.974
  19    1    6   14      0.026
  19    1    6   15      0.026
   6    2    4    5    179.974
   6    2    4   12      0.026
   8    2    4    5      0.026
   8    2    4   12    179.974
   9    2    4    5      0.026
   9    2    4   12    179.974
   4    2    6    1    179.974
   4    2    6   14      0.026
   4    2    6   15      0.026
   8    2    6    1      0.026
   8    2    6   14    179.974
   8    2    6   15    179.974
   9    2    6    1      0.026
   9    2    6   14    179.974
   9    2    6   15    179.974
   7    3    5    4    179.974
   7    3    5   13      0.026
  10    3    5    4      0.026
  10    3    5   13    179.974
  11    3    5    4      0.026
  11    3    5   13    179.974
   5    3    7   16      0.026
   5    3    7   17    179.974
   5    3    7   18    179.974
  10    3    7   16    179.974
  10    3    7   17      0.026
  10    3    7   18      0.026
  11    3    7   16    179.974
  11    3    7   17      0.026
  11    3    7   18      0.026
   2    4    5    3      0.026
   2    4    5   13    179.974
  12    4    5    3    179.974
  12    4    5   13      0.026