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Products Information

butan-2-one
butan-2-one ID: AN-42129
CAS:78-93-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(CC)C	6569
FORMULA: C4H8O
MASS: 72.1057
EXACT MASS: 72.0575149
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    2.0000     1.0001     1.7321     0.0000 
   C   5    1.7320     1.7320     1.0000     2.6458     0.0000 
   H   6    2.3452     0.6201     1.5968     1.0813     2.1829     0.0000 
   H   7    2.0296     0.6200     1.0813     1.5968     1.4156     0.7971 
   H   8    1.4956     1.1766     1.5201     0.6200     2.5121     1.5201 
   H   9    2.3716     1.6200     2.2901     0.6200     3.2380     1.6310 
   H  10    2.5558     1.1767     2.1115     0.6200     2.9083     0.8924 
   H  11    2.1114     1.5200     1.1766     2.5121     0.6200     1.8217 
   H  12    2.2900     2.2900     1.6199     3.2380     0.6200     2.6726 
   H  13    1.5200     2.1114     1.1766     2.9083     0.6200     2.6421 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    1.7880     0.0000 
   H   9    2.2128     0.8768     0.0000 
   H  10    1.6344     1.2399     0.8768     0.0000 
   H  11    1.0254     2.5278     3.1297     2.6458     0.0000 
   H  12    1.8777     3.1297     3.8389     3.4558     0.8768     0.0000 
   H  13    1.9300     2.6458     3.4558     3.2689     1.2399     0.8768 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   O   1   -0.2977130613
   C   2    0.0027076532
   C   3    0.1300623373
   C   4   -0.0585857115
   C   5   -0.0060741215
   H   6    0.0338738343
   H   7    0.0338738343
   H   8    0.0233740691
   H   9    0.0233740691
   H  10    0.0233740691
   H  11    0.0305776760
   H  12    0.0305776760
   H  13    0.0305776760


BOND ANGLES
   3    2    4   C2   C3   C3    120.001
   3    2    6   C2   C3   HC    160.003
   3    2    7   C2   C3   HC     80.006
   4    2    6   C3   C3   HC     79.996
   4    2    7   C3   C3   HC    159.993
   6    2    7   HC   C3   HC     79.997
   1    3    2   O2   C2   C3    120.001
   1    3    5   O2   C2   C3    120.001
   2    3    5   C3   C2   C3    119.999
   2    4    8   C3   C3   HC     89.996
   2    4    9   C3   C3   HC    179.974
   2    4   10   C3   C3   HC     90.004
   8    4    9   HC   C3   HC     90.000
   8    4   10   HC   C3   HC    179.974
   9    4   10   HC   C3   HC     90.000
   3    5   11   C2   C3   HC     89.999
   3    5   12   C2   C3   HC    179.974
   3    5   13   C2   C3   HC     90.001
  11    5   12   HC   C3   HC     90.000
  11    5   13   HC   C3   HC    179.974
  12    5   13   HC   C3   HC     90.000


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