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2,4-dimethylpentan-3-one
2,4-dimethylpentan-3-one ID: AN-23711
CAS:565-80-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C(C)C)C(C)C	11271
FORMULA: C7H14O
MASS: 114.1855
EXACT MASS: 114.1044651
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    1.7320     1.7321     0.0000 
   C   4    1.0000     1.0001     1.0000     0.0000 
   C   5    2.0000     2.6458     1.0000     1.7320     0.0000 
   C   6    2.6457     2.0000     1.0000     1.7320     1.7320     0.0000 
   C   7    2.0000     1.0000     2.6458     1.7321     3.4641     3.0000 
   C   8    2.6458     1.0000     2.0000     1.7321     3.0000     1.7321 
   H   9    1.2347     0.6200     1.8397     0.8744     2.6009     2.3716 
   H  10    1.2346     1.8397     0.6200     0.8743     0.8743     1.6200 
   H  11    2.9083     1.1766     2.5559     2.1115     3.5505     2.3521 
   H  12    3.2380     1.6200     2.3716     2.2901     3.3533     1.8397 
   H  13    2.5121     1.1766     1.4956     1.5201     2.4825     1.1121 
   H  14    1.4956     1.1766     2.5121     1.5201     3.1995     3.0634 
   H  15    2.3716     1.6199     3.2380     2.2901     4.0130     3.6200 
   H  16    2.5558     1.1766     2.9083     2.1115     3.8121     3.0634 
   H  17    2.5121     1.4956     1.1766     1.5200     2.1114     0.6200 
   H  18    3.2380     2.3716     1.6200     2.2901     2.2901     0.6200 
   H  19    2.9083     2.5559     1.1766     2.1114     1.5200     0.6200 
   H  20    2.5557     2.9083     1.1766     2.1114     0.6200     1.5200 
   H  21    2.3715     3.2380     1.6199     2.2900     0.6200     2.2900 
   H  22    1.4955     2.5121     1.1766     1.5200     0.6200     2.1114 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   H   9    0.8743     1.6200     0.0000 
   H  10    2.6009     2.3716     1.7321     0.0000 
   H  11    1.5200     0.6200     1.7346     2.8560     0.0000 
   H  12    2.2901     0.6200     2.2400     2.8316     0.8768     0.0000 
   H  13    2.1114     0.6200     1.7346     1.9650     1.2400     0.8768 
   H  14    0.6200     2.1114     0.6949     2.3258     2.0379     2.7145 
   H  15    0.6200     2.2900     1.4157     3.1408     1.9721     2.8059 
   H  16    0.6200     1.5200     1.3470     2.9814     1.1121     1.9721 
   H  17    2.4825     1.1121     1.9650     1.7346     1.7321     1.2733 
   H  18    3.3533     1.8397     2.8316     2.2400     2.4324     1.7321 
   H  19    3.5505     2.3521     2.8560     1.7346     2.9721     2.4324 
   H  20    3.8121     3.0634     2.9814     1.3470     3.6572     3.3111 
   H  21    4.0130     3.6200     3.1408     1.4157     4.1685     3.9665 
   H  22    3.1995     3.0634     2.3258     0.6949     3.5505     3.5064 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.3520     0.0000 
   H  15    2.7144     0.8768     0.0000 
   H  16    2.0379     1.2399     0.8768     0.0000 
   H  17    0.4921     2.6328     3.0986     2.4825     0.0000 
   H  18    1.2733     3.5064     3.9665     3.3111     0.8768     0.0000 
   H  19    1.7321     3.5505     4.1685     3.6572     1.2400     0.8768 
   H  20    2.4825     3.6267     4.3934     4.0841     2.0379     1.9721 
   H  21    3.0986     3.6980     4.5379     4.3934     2.7144     2.8059 
   H  22    2.6328     2.8441     3.6980     3.6267     2.3520     2.7145 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    1.1121     0.0000 
   H  21    1.9721     0.8768     0.0000 
   H  22    2.0379     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2968596846
   C   2    0.0121240369
   C   3    0.0121240369
   C   4    0.1384155819
   C   5   -0.0559450606
   C   6   -0.0559450606
   C   7   -0.0559450606
   C   8   -0.0559450606
   H   9    0.0371939267
   H  10    0.0371939267
   H  11    0.0236323682
   H  12    0.0236323682
   H  13    0.0236323682
   H  14    0.0236323682
   H  15    0.0236323682
   H  16    0.0236323682
   H  17    0.0236323682
   H  18    0.0236323682
   H  19    0.0236323682
   H  20    0.0236323682
   H  21    0.0236323682
   H  22    0.0236323682


BOND ANGLES
   4    2    7   C2   C3   C3    120.001
   4    2    8   C2   C3   C3    119.998
   4    2    9   C2   C3   HC     60.002
   7    2    8   C3   C3   C3    120.001
   7    2    9   C3   C3   HC     59.999
   8    2    9   C3   C3   HC    179.974
   4    3    5   C2   C3   C3    119.999
   4    3    6   C2   C3   C3    120.001
   4    3   10   C2   C3   HC     59.999
   5    3    6   C3   C3   C3    120.001
   5    3   10   C3   C3   HC     59.999
   6    3   10   C3   C3   HC    179.974
   1    4    2   O2   C2   C3    119.998
   1    4    3   O2   C2   C3    120.001
   2    4    3   C3   C2   C3    120.001
   3    5   20   C3   C3   HC     90.001
   3    5   21   C3   C3   HC    179.974
   3    5   22   C3   C3   HC     89.999
  20    5   21   HC   C3   HC     90.000
  20    5   22   HC   C3   HC    179.974
  21    5   22   HC   C3   HC     90.000
   3    6   17   C3   C3   HC     90.000
   3    6   18   C3   C3   HC    179.974
   3    6   19   C3   C3   HC     90.000
  17    6   18   HC   C3   HC     90.000
  17    6   19   HC   C3   HC    179.974
  18    6   19   HC   C3   HC     90.000
   2    7   14   C3   C3   HC     89.999
   2    7   15   C3   C3   HC    179.974
   2    7   16   C3   C3   HC     90.001
  14    7   15   HC   C3   HC     90.000
  14    7   16   HC   C3   HC    179.974
  15    7   16   HC   C3   HC     90.000
   2    8   11   C3   C3   HC     90.000
   2    8   12   C3   C3   HC    179.974
   2    8   13   C3   C3   HC     90.000
  11    8   12   HC   C3   HC     90.000
  11    8   13   HC   C3   HC    179.974
  12    8   13   HC   C3   HC     90.000


TORSION ANGLES
   7    2    4    1      0.026
   7    2    4    3    179.974
   8    2    4    1    179.974
   8    2    4    3      0.026
   9    2    4    1      0.026
   9    2    4    3    179.974
   4    2    7   14      0.026
   4    2    7   15      0.026
   4    2    7   16    179.974
   8    2    7   14    179.974
   8    2    7   15    179.974
   8    2    7   16      0.026
   9    2    7   14      0.026
   9    2    7   15      0.026
   9    2    7   16    179.974
   4    2    8   11    179.974
   4    2    8   12    180.000
   4    2    8   13      0.026
   7    2    8   11      0.026
   7    2    8   12    180.000
   7    2    8   13    179.974
   9    2    8   11    180.000
   9    2    8   12    180.000
   9    2    8   13    180.000
   5    3    4    1      0.026
   5    3    4    2    179.974
   6    3    4    1    179.974
   6    3    4    2      0.026
  10    3    4    1      0.026
  10    3    4    2    179.974
   4    3    5   20    179.974
   4    3    5   21      0.026
   4    3    5   22      0.026
   6    3    5   20      0.026
   6    3    5   21    179.974
   6    3    5   22    179.974
  10    3    5   20    179.974
  10    3    5   21      0.026
  10    3    5   22      0.026
   4    3    6   17      0.026
   4    3    6   18    180.000
   4    3    6   19    179.974
   5    3    6   17    179.974
   5    3    6   18    180.000
   5    3    6   19      0.026
  10    3    6   17    180.000
  10    3    6   18    180.000
  10    3    6   19    180.000