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2-methylprop-2-enal
2-methylprop-2-enal ID: AN-42123
CAS:78-85-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=CC(=C)C	6562
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    1.7321     0.0000 
   C   3    2.6458     1.0000     0.0000 
   C   4    1.0001     1.0000     1.7320     0.0000 
   C   5    2.0000     1.0000     1.7320     1.7320     0.0000 
   H   6    2.5121     1.1766     0.6200     1.5200     2.1114     0.0000 
   H   7    3.2380     1.6199     0.6200     2.2900     2.2900     0.8768 
   H   8    2.9083     1.1766     0.6200     2.1114     1.5200     1.2399 
   H   9    1.4158     1.4158     1.8396     0.6200     2.2901     1.4244 
   H  10    2.6200     1.4158     1.8397     2.2900     0.6200     2.3470 
   H  11    1.7732     1.4158     2.2901     1.8397     0.6201     2.5889 

              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    2.2901     1.4245     2.8059     0.0000 
   H  11    2.8736     2.1343     2.4522     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2960620631
   C   2   -0.0183412801
   C   3   -0.0372353976
   C   4    0.1454317313
   C   5   -0.0927333667
   H   6    0.0278320987
   H   7    0.0278320987
   H   8    0.0278320987
   H   9    0.1077743310
   H  10    0.0538348746
   H  11    0.0538348746


BOND ANGLES
   3    2    4   C3   C2   C2    119.999
   3    2    5   C3   C2   C2    120.001
   4    2    5   C2   C2   C2    120.001
   2    3    6   C2   C3   HC     89.999
   2    3    7   C2   C3   HC    179.974
   2    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    2   O2   C2   C2    120.001
   1    4    9   O2   C2   HC    119.998
   2    4    9   C2   C2   HC    120.001
   2    5   10   C2   C2   HC    120.002
   2    5   11   C2   C2   HC    119.997
  10    5   11   HC   C2   HC    120.001


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