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5-Hexyn-1-ol
5-Hexyn-1-ol ID: API-42846
CAS:928-90-5
Supplier:APIchem

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SMILES:OCCCCC#C	ChemMol.com
FORMULA: C6H10O
MASS: 98.1430
EXACT MASS: 98.0731649
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    3.4641     1.7320     1.0000     0.0000 
   C   5    1.0000     1.0001     1.7321     2.6458     0.0000 
   C   6    4.3589     2.6457     1.7320     1.0000     3.4641     0.0000 
   C   7    5.2915     3.6055     2.6458     2.0000     4.3590     1.0001 
   H   8    1.4156     0.6201     1.5968     2.1829     1.0813     3.1512 
   H   9    2.1829     0.6200     1.0813     1.4156     1.5968     2.4059 
   H  10    3.1512     1.5967     0.6199     1.0812     2.1829     1.4155 
   H  11    2.4060     1.0812     0.6199     1.5967     1.4156     2.1828 
   H  12    1.5968     1.0812     1.4155     2.4059     0.6200     3.1021 
   H  13    1.0812     1.5968     2.1829     3.1512     0.6199     3.8917 
   H  14    3.1022     1.4156     1.0813     0.6200     2.4060     1.5967 
   H  15    3.8917     2.1828     1.5967     0.6200     3.1512     1.0813 
   H  16    0.6200     2.2901     3.1408     4.0130     1.4157     4.8707 
   H  17    5.8809     4.2100     3.2380     2.6200     4.9340     1.6200 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    4.1347     0.0000 
   H   9    3.4020     0.7971     0.0000 
   H  10    2.1997     2.2064     1.6888     0.0000 
   H  11    2.9967     1.6889     1.4515     0.7970     0.0000 
   H  12    3.9317     1.4515     1.6888     1.7320     0.9350     0.0000 
   H  13    4.7288     1.6888     2.2064     2.5291     1.7321     0.7971 
   H  14    2.5913     1.7321     0.9350     1.4515     1.6888     2.3121 
   H  15    1.9885     2.5291     1.7320     1.6888     2.2063     2.9752 
   H  16    5.7745     2.0285     2.7806     3.5955     2.8161     1.9203 
   H  17    0.6200     4.7479     4.0205     2.7569     3.5494     4.4810 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.9753     0.0000 
   H  15    3.6917     0.7970     0.0000 
   H  16    1.2045     3.6870     4.4690     0.0000 
   H  17    5.2763     3.2096     2.5855     6.3492     0.0000 



ATOMIC CHARGES
   O   1   -0.3950061284
   C   2   -0.0288668373
   C   3   -0.0401100313
   C   4    0.0089560973
   C   5    0.0442338578
   C   6   -0.1055723505
   C   7   -0.1191725755
   H   8    0.0287512990
   H   9    0.0287512990
   H  10    0.0274977413
   H  11    0.0274977413
   H  12    0.0556962569
   H  13    0.0556962569
   H  14    0.0397290001
   H  15    0.0397290001
   H  16    0.2093952356
   H  17    0.1227941378


BOND ANGLES
   5    1   16   C3   O3   HO    119.998
   3    2    5   C3   C3   C3    120.001
   3    2    8   C3   C3   HC    160.003
   3    2    9   C3   C3   HC     80.006
   5    2    8   C3   C3   HC     79.996
   5    2    9   C3   C3   HC    159.993
   8    2    9   HC   C3   HC     79.997
   2    3    4   C3   C3   C3    119.999
   2    3   10   C3   C3   HC    160.002
   2    3   11   C3   C3   HC     80.000
   4    3   10   C3   C3   HC     80.000
   4    3   11   C3   C3   HC    160.002
  10    3   11   HC   C3   HC     80.002
   3    4    6   C3   C3   C1    119.999
   3    4   14   C3   C3   HC     80.006
   3    4   15   C3   C3   HC    159.996
   6    4   14   C1   C3   HC    159.996
   6    4   15   C1   C3   HC     80.006
  14    4   15   HC   C3   HC     79.990
   1    5    2   O3   C3   C3    120.001
   1    5   12   O3   C3   HC    160.009
   1    5   13   O3   C3   HC     80.000
   2    5   12   C3   C3   HC     79.990
   2    5   13   C3   C3   HC    159.999
  12    5   13   HC   C3   HC     80.009
   4    6    7   C3   C1   C1    179.974
   6    7   17   C1   C1   HC    179.974


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