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ethyl 2-ethyl-3-oxobutanoate

ethyl 2-ethyl-3-oxobutanoate ID: BBC/356
CAS:607-97-6
Supplier:Aronis

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SMILES:C(C(=O)OCC)(C(=O)C)CC	
FORMULA: C8H14O3
MASS: 158.1950
EXACT MASS: 158.0942943
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3293     0.0000 
   C   3    1.3293     2.3000     0.0000 
   O   4    2.2999     1.3250     2.6544     0.0000 
   O   5    2.2999     2.6544     1.3250     2.3000     0.0000 
   O   6    2.3083     1.3365     3.5220     2.3040     3.9908     0.0000 
   C   7    1.3250     2.2999     2.2999     3.5104     3.5104     2.6616 
   C   8    2.3042     3.5180     1.3329     3.9873     2.3020     4.6125 
   C   9    3.5220     2.3083     4.6083     2.6616     4.7950     1.3293 
   C  10    2.2941     2.6542     3.5093     3.9792     4.5940     2.3025 
   C  11    4.6125     3.5261     5.8009     3.9945     6.0970     2.3042 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    2.6580     0.0000 
   C   9    3.9908     5.8009     0.0000 
   C  10    1.3235     3.9815     3.5203     0.0000 
   C  11    4.7990     6.9167     1.3329     3.9960     0.0000 



ATOMIC CHARGES
   C   1    0.1562019828
   C   2    0.3235496424
   C   3    0.1613183835
   O   4   -0.2496461604
   O   5   -0.2954841213
   O   6   -0.4482114282
   C   7    0.0185842094
   C   8    0.0728284091
   C   9    0.2085666126
   C  10    0.0010220969
   C  11    0.0512703732


BOND ANGLES
   2    1    3   C2   C3   C2    119.795
   2    1    7   C2   C3   C3    120.103
   3    1    7   C2   C3   C3    120.103
   1    2    4   C3   C2   O2    120.103
   1    2    6   C3   C2   O3    119.973
   4    2    6   O2   C2   O3    119.924
   1    3    5   C3   C2   O2    120.103
   1    3    8   C3   C2   C3    119.885
   5    3    8   O2   C2   C3    120.012
   2    6    9   C2   O3   C3    119.973
   1    7   10   C3   C3   C3    120.036
   6    9   11   O3   C3   C3    119.885


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


CHIRAL ATOMS
  11    9    6    2    179.974