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3-methylpentan-2-one
3-methylpentan-2-one ID: AN-45962
CAS:565-61-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C(CC)C)C	11262
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    2.0000     1.0000     0.0000 
   C   4    2.6458     1.0000     1.7320     0.0000 
   C   5    1.0000     1.0001     1.7321     1.7321     0.0000 
   C   6    3.0000     1.7320     1.0000     2.0000     2.6458     0.0000 
   C   7    1.7320     1.7321     2.6458     2.0000     1.0000     3.4641 
   H   8    1.9294     0.8501     1.8500     0.9341     0.9341     2.5045 
   H   9    1.4332     1.0812     0.6200     2.0295     1.4155     1.5968 
   H  10    2.1944     1.5967     0.6199     2.3450     2.1829     1.0812 
   H  11    2.9083     1.1766     1.5200     0.6200     2.1115     1.4955 
   H  12    3.2380     1.6200     2.2901     0.6200     2.2901     2.3715 
   H  13    2.5121     1.1766     2.1114     0.6200     1.5201     2.5558 
   H  14    3.0634     2.1114     1.1766     2.5557     2.9083     0.6200 
   H  15    3.6200     2.2900     1.6199     2.3715     3.2380     0.6200 
   H  16    3.0634     1.5200     1.1766     1.4955     2.5121     0.6200 
   H  17    2.1114     1.5201     2.5121     1.4956     1.1766     3.1995 
   H  18    2.2900     2.2901     3.2380     2.3716     1.6199     4.0130 
   H  19    1.5200     2.1115     2.9083     2.5558     1.1766     3.8121 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    1.0828     0.0000 
   H   9    2.4059     1.8462     0.0000 
   H  10    3.1512     2.4418     0.7971     0.0000 
   H  11    2.5559     1.4731     1.9808     2.0774     0.0000 
   H  12    2.3716     1.4036     2.6367     2.8866     0.8768     0.0000 
   H  13    1.4956     0.5866     2.2545     2.7298     1.2400     0.8768 
   H  14    3.8121     2.9400     1.6344     0.8924     2.0938     2.9702 
   H  15    4.0130     3.0073     2.2128     1.6309     1.7874     2.6199 
   H  16    3.1995     2.1611     1.7880     1.5200     0.9261     1.7875 
   H  17    0.6200     0.6950     2.4199     3.0828     2.0940     1.7876 
   H  18    0.6200     1.5371     3.0231     3.7599     2.9703     2.6200 
   H  19    0.6200     1.6219     2.5474     3.3355     3.0739     2.9703 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.0738     0.0000 
   H  15    2.9702     0.8768     0.0000 
   H  16    2.0939     1.2399     0.8768     0.0000 
   H  17    0.9262     3.6267     3.6980     2.8441     0.0000 
   H  18    1.7875     4.3934     4.5379     3.6980     0.8768     0.0000 
   H  19    2.0939     4.0841     4.3934     3.6267     1.2399     0.8768 

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



ATOMIC CHARGES
   O   1   -0.2974190709
   C   2    0.0141614836
   C   3   -0.0466287949
   C   4   -0.0557179435
   C   5    0.1330965579
   C   6   -0.0646482216
   C   7   -0.0057948719
   H   8    0.0374360639
   H   9    0.0269213341
   H  10    0.0269213341
   H  11    0.0236406117
   H  12    0.0236406117
   H  13    0.0236406117
   H  14    0.0229962479
   H  15    0.0229962479
   H  16    0.0229962479
   H  17    0.0305871834
   H  18    0.0305871834
   H  19    0.0305871834


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2    5   C3   C3   C2    120.001
   3    2    8   C3   C3   HC    179.974
   4    2    5   C3   C3   C2    119.998
   4    2    8   C3   C3   HC     60.003
   5    2    8   C2   C3   HC     59.995
   2    3    6   C3   C3   C3    119.999
   2    3    9   C3   C3   HC     79.993
   2    3   10   C3   C3   HC    160.002
   6    3    9   C3   C3   HC    160.009
   6    3   10   C3   C3   HC     80.000
   9    3   10   HC   C3   HC     80.009
   2    4   11   C3   C3   HC     90.000
   2    4   12   C3   C3   HC    179.974
   2    4   13   C3   C3   HC     90.000
  11    4   12   HC   C3   HC     90.000
  11    4   13   HC   C3   HC    179.974
  12    4   13   HC   C3   HC     90.000
   1    5    2   O2   C2   C3    119.998
   1    5    7   O2   C2   C3    120.001
   2    5    7   C3   C2   C3    120.001
   3    6   14   C3   C3   HC     90.001
   3    6   15   C3   C3   HC    179.974
   3    6   16   C3   C3   HC     89.999
  14    6   15   HC   C3   HC     90.000
  14    6   16   HC   C3   HC    179.974
  15    6   16   HC   C3   HC     90.000
   5    7   17   C2   C3   HC     89.999
   5    7   18   C2   C3   HC    179.974
   5    7   19   C2   C3   HC     90.001
  17    7   18   HC   C3   HC     90.000
  17    7   19   HC   C3   HC    179.974
  18    7   19   HC   C3   HC     90.000


TORSION ANGLES
   4    2    3    6      0.026
   4    2    3    9    179.974
   4    2    3   10    179.974
   5    2    3    6    179.974
   5    2    3    9      0.026
   5    2    3   10      0.026
   8    2    3    6    179.974
   8    2    3    9      0.026
   8    2    3   10      0.026
   3    2    4   11      0.026
   3    2    4   12    180.000
   3    2    4   13    179.974
   5    2    4   11    179.974
   5    2    4   12    180.000
   5    2    4   13      0.026
   8    2    4   11    179.974
   8    2    4   12    180.000
   8    2    4   13      0.026
   3    2    5    1      0.026
   3    2    5    7    179.974
   4    2    5    1    179.974
   4    2    5    7      0.026
   8    2    5    1    179.974
   8    2    5    7      0.026
   2    3    6   14    179.974
   2    3    6   15      0.026
   2    3    6   16      0.026
   9    3    6   14      0.026
   9    3    6   15    179.974
   9    3    6   16    179.974
  10    3    6   14      0.026
  10    3    6   15    179.974
  10    3    6   16    179.974
   1    5    7   17    179.974
   1    5    7   18    179.974
   1    5    7   19      0.026
   2    5    7   17      0.026
   2    5    7   18      0.026
   2    5    7   19    179.974


CHIRAL ATOMS
   2    5    7   19    179.974