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Products Information

2-oxopropanal
2-oxopropanal ID: AN-23972
CAS:78-98-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C)C=O	880
FORMULA: C3H4O2
MASS: 72.0627
EXACT MASS: 72.0211294
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   C   3    1.7320     2.6458     0.0000 
   C   4    1.0000     1.7321     1.0000     0.0000 
   C   5    1.7320     1.0001     1.7320     1.0000     0.0000 
   H   6    2.1114     2.5121     0.6200     1.1766     1.5200     0.0000 
   H   7    2.2900     3.2380     0.6200     1.6199     2.2900     0.8768 
   H   8    1.5200     2.9083     0.6200     1.1766     2.1114     1.2399 
   H   9    2.2901     1.4158     1.8396     1.4158     0.6200     1.4244 

              H   7      H   8      H   9
              ---------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    2.2900     2.3470     0.0000 



ATOMIC CHARGES
   O   1   -0.2896057345
   O   2   -0.2926636563
   C   3    0.0012115916
   C   4    0.1918588672
   C   5    0.1849582873
   H   6    0.0310165803
   H   7    0.0310165803
   H   8    0.0310165803
   H   9    0.1111909038


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


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