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3-methylpent-3-en-2-one
3-methylpent-3-en-2-one ID: AN-23710
CAS:565-62-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C(=CC)C)C	79048
FORMULA: C6H10O
MASS: 98.1430
EXACT MASS: 98.0731649
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    1.0000     1.0001     0.0000 
   C   4    2.0000     1.0000     1.7321     0.0000 
   C   5    2.6458     1.0000     1.7321     1.7320     0.0000 
   C   6    1.7320     1.7321     1.0000     2.6458     2.0000     0.0000 
   C   7    3.0000     1.7320     2.6458     1.0000     2.0000     3.4641 
   H   8    1.7733     1.4158     1.8397     0.6200     2.2901     2.8292 
   H   9    2.9083     1.1766     2.1115     1.5200     0.6200     2.5559 
   H  10    3.2380     1.6200     2.2901     2.2901     0.6200     2.3716 
   H  11    2.5121     1.1766     1.5201     2.1114     0.6200     1.4956 
   H  12    2.1114     1.5201     1.1766     2.5121     1.4956     0.6200 
   H  13    2.2900     2.2901     1.6199     3.2380     2.3716     0.6200 
   H  14    1.5200     2.1115     1.1766     2.9083     2.5558     0.6200 
   H  15    3.0634     2.1114     2.9083     1.1766     2.5557     3.8121 
   H  16    3.6200     2.2900     3.2380     1.6199     2.3715     4.0130 
   H  17    3.0634     1.5200     2.5121     1.1766     1.4955     3.1995 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    1.4158     0.0000 
   H   9    1.4955     2.1342     0.0000 
   H  10    2.3715     2.8736     0.8768     0.0000 
   H  11    2.5558     2.5889     1.2400     0.8768     0.0000 
   H  12    3.1995     2.8250     2.0940     1.7876     0.9262     0.0000 
   H  13    4.0130     3.4457     2.9703     2.6200     1.7875     0.8768 
   H  14    3.8121     2.9660     3.0739     2.9703     2.0939     1.2399 
   H  15    0.6200     1.3126     2.0938     2.9702     3.0738     3.6267 
   H  16    0.6200     2.0033     1.7874     2.6199     2.9702     3.6980 
   H  17    0.6200     1.7477     0.9261     1.7875     2.0939     2.8441 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    4.3934     4.0841     0.0000 
   H  16    4.5379     4.3934     0.8768     0.0000 
   H  17    3.6980     3.6267     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2927098466
   C   2   -0.0125127776
   C   3    0.1556070537
   C   4   -0.0809021686
   C   5   -0.0367259267
   C   6   -0.0017484939
   C   7   -0.0461760347
   H   8    0.0572907150
   H   9    0.0278491680
   H  10    0.0278491680
   H  11    0.0278491680
   H  12    0.0309209944
   H  13    0.0309209944
   H  14    0.0309209944
   H  15    0.0271889975
   H  16    0.0271889975
   H  17    0.0271889975


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


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