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3-Butyn-1-ol
3-Butyn-1-ol ID: API-42835
CAS:927-74-2
Supplier:APIchem

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SMILES:OCCC#C	ChemMol.com
FORMULA: C4H6O
MASS: 70.0898
EXACT MASS: 70.0418648
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7320     0.0000 
   C   3    1.0000     1.0000     0.0000 
   C   4    2.6457     1.0000     1.7320     0.0000 
   C   5    3.6055     2.0000     2.6458     1.0001     0.0000 
   H   6    2.1828     0.6200     1.5967     1.0813     1.9885     0.0000 
   H   7    1.4156     0.6200     1.0813     1.5967     2.5913     0.7970 
   H   8    1.0812     1.5967     0.6199     2.1828     2.9967     2.2063 
   H   9    1.5967     1.0812     0.6199     1.4155     2.1997     1.6888 
   H  10    0.6201     2.2901     1.4158     3.1408     4.0602     2.7806 
   H  11    4.2100     2.6200     3.2380     1.6200     0.6200     2.5855 

              H   7      H   8      H   9      H  10      H  11
              -------------------------------------------------------
   H   7    0.0000 
   H   8    1.6888     0.0000 
   H   9    1.4515     0.7970     0.0000 
   H  10    2.0285     1.2046     1.9203     0.0000 
   H  11    3.2096     3.5494     2.7569     4.6469     0.0000 



ATOMIC CHARGES
   O   1   -0.3940807411
   C   2    0.0320591854
   C   3    0.0549942066
   C   4   -0.1033145904
   C   5   -0.1190994052
   H   6    0.0419741318
   H   7    0.0419741318
   H   8    0.0566321170
   H   9    0.0566321170
   H  10    0.2094337863
   H  11    0.1227950608


BOND ANGLES
   3    1   10   C3   O3   HO    120.002
   3    2    4   C3   C3   C1    119.999
   3    2    6   C3   C3   HC    159.996
   3    2    7   C3   C3   HC     80.006
   4    2    6   C1   C3   HC     80.006
   4    2    7   C1   C3   HC    159.996
   6    2    7   HC   C3   HC     79.990
   1    3    2   O3   C3   C3    119.999
   1    3    8   O3   C3   HC     80.000
   1    3    9   O3   C3   HC    160.002
   2    3    8   C3   C3   HC    160.002
   2    3    9   C3   C3   HC     80.000
   8    3    9   HC   C3   HC     80.002
   2    4    5   C3   C1   C1    179.974
   4    5   11   C1   C1   HC    179.974


TORSION ANGLES
  10    1    3    2    179.974
  10    1    3    8      0.026
  10    1    3    9      0.026
   4    2    3    1    179.974
   4    2    3    8      0.026
   4    2    3    9      0.026
   6    2    3    1      0.026
   6    2    3    8    179.974
   6    2    3    9    179.974
   7    2    3    1      0.026
   7    2    3    8    179.974
   7    2    3    9    179.974
   3    2    4    5    179.974
   6    2    4    5      0.026
   7    2    4    5      0.026
   2    4    5   11    179.974