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3-methylbutan-2-one
3-methylbutan-2-one ID: AN-23705
CAS:563-80-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C(C)C)C	11251
FORMULA: C5H10O
MASS: 86.1323
EXACT MASS: 86.0731649
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7320     0.0000 
   C   3    2.0000     1.0000     0.0000 
   C   4    2.6457     1.0000     1.7320     0.0000 
   C   5    1.0000     1.0000     1.7320     1.7320     0.0000 
   C   6    1.7321     1.7321     2.6458     2.0000     1.0001     0.0000 
   H   7    1.2346     0.6200     0.8743     1.6200     0.8743     1.8397 
   H   8    1.4955     1.1766     0.6200     2.1114     1.5200     2.5121 
   H   9    2.3715     1.6199     0.6200     2.2900     2.2900     3.2380 
   H  10    2.5557     1.1766     0.6200     1.5200     2.1114     2.9083 
   H  11    2.9083     1.1766     1.5200     0.6200     2.1114     2.5559 
   H  12    3.2380     1.6200     2.2901     0.6200     2.2901     2.3716 
   H  13    2.5121     1.1766     2.1114     0.6200     1.5200     1.4956 
   H  14    2.1114     1.5201     2.5121     1.4956     1.1766     0.6200 
   H  15    2.2901     2.2901     3.2380     2.3716     1.6200     0.6200 
   H  16    1.5201     2.1115     2.9083     2.5558     1.1767     0.6200 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.6949     0.0000 
   H   9    1.4157     0.8768     0.0000 
   H  10    1.3470     1.2399     0.8768     0.0000 
   H  11    1.7346     2.0379     1.9721     1.1121     0.0000 
   H  12    2.2400     2.7145     2.8059     1.9721     0.8768     0.0000 
   H  13    1.7346     2.3520     2.7144     2.0379     1.2400     0.8768 
   H  14    1.8332     2.5278     3.1297     2.6458     2.0940     1.7876 
   H  15    2.4522     3.1297     3.8389     3.4558     2.9703     2.6200 
   H  16    2.0438     2.6458     3.4558     3.2689     3.0739     2.9703 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    0.9262     0.0000 
   H  15    1.7875     0.8768     0.0000 
   H  16    2.0939     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2974284469
   C   2    0.0115868850
   C   3   -0.0559640778
   C   4   -0.0559640778
   C   5    0.1328449155
   C   6   -0.0058042285
   H   7    0.0371750744
   H   8    0.0236321279
   H   9    0.0236321279
   H  10    0.0236321279
   H  11    0.0236321279
   H  12    0.0236321279
   H  13    0.0236321279
   H  14    0.0305870628
   H  15    0.0305870628
   H  16    0.0305870628


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2    5   C3   C3   C2    119.999
   3    2    7   C3   C3   HC     59.999
   4    2    5   C3   C3   C2    120.001
   4    2    7   C3   C3   HC    179.974
   5    2    7   C2   C3   HC     59.999
   2    3    8   C3   C3   HC     89.999
   2    3    9   C3   C3   HC    179.974
   2    3   10   C3   C3   HC     90.001
   8    3    9   HC   C3   HC     90.000
   8    3   10   HC   C3   HC    179.974
   9    3   10   HC   C3   HC     90.000
   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    120.001
   1    5    6   O2   C2   C3    119.998
   2    5    6   C3   C2   C3    120.001
   5    6   14   C2   C3   HC     89.996
   5    6   15   C2   C3   HC    179.974
   5    6   16   C2   C3   HC     90.004
  14    6   15   HC   C3   HC     90.000
  14    6   16   HC   C3   HC    179.974
  15    6   16   HC   C3   HC     90.000


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