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Products Information

but-3-en-2-one
but-3-en-2-one ID: AN-177
CAS:78-94-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C)C=C	6570
FORMULA: C4H6O
MASS: 70.0898
EXACT MASS: 70.0418648
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    1.7320     1.7320     1.0000     0.0000 
   C   5    2.0000     2.6458     1.7321     1.0001     0.0000 
   H   6    2.1114     0.6200     1.1766     1.5200     2.5121     0.0000 
   H   7    2.2900     0.6200     1.6199     2.2900     3.2380     0.8768 
   H   8    1.5200     0.6200     1.1766     2.1114     2.9083     1.2399 
   H   9    2.2901     1.8396     1.4158     0.6200     1.4158     1.4244 
   H  10    1.7733     2.8292     1.8397     1.4158     0.6200     2.8250 
   H  11    2.6200     3.1408     2.2901     1.4158     0.6200     2.9170 

              H   7      H   8      H   9      H  10      H  11
              -------------------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    2.2900     2.3470     0.0000 
   H  10    3.4457     2.9660     1.9436     0.0000 
   H  11    3.7058     3.4624     1.6200     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2929957829
   C   2   -0.0020205787
   C   3    0.1524900251
   C   4   -0.0265968212
   C   5   -0.0954106340
   H   6    0.0309119510
   H   7    0.0309119510
   H   8    0.0309119510
   H   9    0.0646296598
   H  10    0.0535841395
   H  11    0.0535841395


BOND ANGLES
   3    2    6   C2   C3   HC     89.999
   3    2    7   C2   C3   HC    179.974
   3    2    8   C2   C3   HC     90.001
   6    2    7   HC   C3   HC     90.000
   6    2    8   HC   C3   HC    179.974
   7    2    8   HC   C3   HC     90.000
   1    3    2   O2   C2   C3    120.001
   1    3    4   O2   C2   C2    120.001
   2    3    4   C3   C2   C2    119.999
   3    4    5   C2   C2   C2    120.001
   3    4    9   C2   C2   HC    120.001
   5    4    9   C2   C2   HC    119.998
   4    5   10   C2   C2   HC    119.998
   4    5   11   C2   C2   HC    120.000
  10    5   11   HC   C2   HC    120.002


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