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Products Information

butan-2-ol
butan-2-ol ID: AN-23968
CAS:78-92-2
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(CC)C	6568
FORMULA: C4H10O
MASS: 74.1216
EXACT MASS: 74.0731649
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.0001     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    1.7321     1.0000     1.7320     0.0000 
   C   5    2.6458     1.7320     1.0000     2.0000     0.0000 
   H   6    0.8744     0.6200     0.8743     1.6200     1.8396     0.0000 
   H   7    1.4156     1.0812     0.6201     2.0296     1.5968     0.5869 
   H   8    2.1829     1.5967     0.6200     2.3451     1.0813     1.3134 
   H   9    2.1115     1.1766     1.5200     0.6200     1.4955     1.7346 
   H  10    2.2901     1.6200     2.2901     0.6200     2.3715     2.2400 
   H  11    1.5201     1.1766     2.1114     0.6200     2.5558     1.7346 
   H  12    2.9083     2.1114     1.1766     2.5557     0.6200     2.0437 
   H  13    3.2380     2.2900     1.6199     2.3715     0.6200     2.4521 
   H  14    2.5121     1.5200     1.1766     1.4955     0.6200     1.8332 
   H  15    0.6200     1.4158     2.2901     1.8397     3.1408     1.4674 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7971     0.0000 
   H   9    1.9809     2.0775     0.0000 
   H  10    2.6368     2.8867     0.8768     0.0000 
   H  11    2.2546     2.7298     1.2400     0.8768     0.0000 
   H  12    1.6344     0.8924     2.0938     2.9702     3.0738     0.0000 
   H  13    2.2128     1.6310     1.7874     2.6199     2.9702     0.8768 
   H  14    1.7880     1.5201     0.9261     1.7875     2.0939     1.2399 
   H  15    2.0285     2.7806     2.3470     2.2901     1.4245     3.4624 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    3.7058     2.9170     0.0000 



ATOMIC CHARGES
   O   1   -0.3920670228
   C   2    0.0521997497
   C   3   -0.0299599126
   C   4   -0.0389566581
   C   5   -0.0629494389
   H   6    0.0590205792
   H   7    0.0287272086
   H   8    0.0287272086
   H   9    0.0254417543
   H  10    0.0254417543
   H  11    0.0254417543
   H  12    0.0230563024
   H  13    0.0230563024
   H  14    0.0230563024
   H  15    0.2097641162


BOND ANGLES
   2    1   15   C3   O3   HO    120.000
   1    2    3   O3   C3   C3    120.001
   1    2    4   O3   C3   C3    119.998
   1    2    6   O3   C3   HC     60.002
   3    2    4   C3   C3   C3    120.001
   3    2    6   C3   C3   HC     59.999
   4    2    6   C3   C3   HC    179.974
   2    3    5   C3   C3   C3    119.999
   2    3    7   C3   C3   HC     79.999
   2    3    8   C3   C3   HC    159.996
   5    3    7   C3   C3   HC    160.003
   5    3    8   C3   C3   HC     80.006
   7    3    8   HC   C3   HC     79.997
   2    4    9   C3   C3   HC     90.000
   2    4   10   C3   C3   HC    179.974
   2    4   11   C3   C3   HC     90.000
   9    4   10   HC   C3   HC     90.000
   9    4   11   HC   C3   HC    179.974
  10    4   11   HC   C3   HC     90.000
   3    5   12   C3   C3   HC     90.001
   3    5   13   C3   C3   HC    179.974
   3    5   14   C3   C3   HC     89.999
  12    5   13   HC   C3   HC     90.000
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     90.000


TORSION ANGLES
  15    1    2    3    179.974
  15    1    2    4      0.026
  15    1    2    6    179.974
   1    2    3    5    179.974
   1    2    3    7      0.026
   1    2    3    8      0.026
   4    2    3    5      0.026
   4    2    3    7    179.974
   4    2    3    8    179.974
   6    2    3    5    179.974
   6    2    3    7      0.026
   6    2    3    8      0.026
   1    2    4    9    179.974
   1    2    4   10    180.000
   1    2    4   11      0.026
   3    2    4    9      0.026
   3    2    4   10    180.000
   3    2    4   11    179.974
   6    2    4    9    180.000
   6    2    4   10    180.000
   6    2    4   11    180.000
   2    3    5   12    179.974
   2    3    5   13      0.026
   2    3    5   14      0.026
   7    3    5   12      0.026
   7    3    5   13    179.974
   7    3    5   14    179.974
   8    3    5   12      0.026
   8    3    5   13    179.974
   8    3    5   14    179.974


CHIRAL ATOMS
   8    3    5   14    179.974