Sign In Join Free

Products Information

diethyl 2-acetylsuccinate

diethyl 2-acetylsuccinate ID: BBC/358
CAS:1115-30-6
Supplier:Aronis

Get a quote


SMILES:C(C(=O)OCC)(C(=O)C)CC(=O)OCC	
FORMULA: C10H16O5
MASS: 216.2310
EXACT MASS: 216.0997736
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3313     0.0000 
   C   3    1.3292     2.3071     0.0000 
   C   4    1.3350     2.3042     2.3092     0.0000 
   C   5    2.3042     3.5187     2.6601     1.3313     0.0000 
   O   6    2.3034     1.3250     3.5183     2.6580     3.9893     0.0000 
   O   7    2.6601     3.9914     2.3042     2.3071     1.3292     4.7945 
   O   8    2.3020     3.5211     1.3308     2.6625     2.2999     4.6054 
   O   9    2.3000     1.3313     2.6565     3.5187     4.6042     2.3034 
   O  10    3.5187     4.6042     3.9914     2.3000     1.3313     4.7911 
   C  11    2.2999     2.6625     1.3272     3.5211     3.9873     3.9875 
   C  12    3.5146     2.3000     3.9878     4.6042     5.7932     2.6544 
   C  13    4.6042     5.7932     4.7922     3.5146     2.3000     6.0905 
   C  14    5.7932     6.9042     6.0919     4.6000     3.5146     7.0302 
   C  15    4.6000     3.5146     4.7882     5.7932     6.9042     3.9857 

              O   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.3272     0.0000 
   O   9    4.7922     3.9873     0.0000 
   O  10    2.3071     3.5184     5.7932     0.0000 
   C  11    3.5172     2.3042     2.2999     5.3186     0.0000 
   C  12    6.0919     5.3186     1.3313     6.9042     3.5184     0.0000 
   C  13    2.6565     3.9836     6.9042     1.3313     6.0891     8.0821 
   C  14    3.9878     5.3150     8.0821     2.3000     7.3998     9.2042 
   C  15    7.0310     6.0891     2.3000     8.0821     3.9836     1.3313 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.3313     0.0000 
   C  15    9.2042    10.3759     0.0000 



ATOMIC CHARGES
   C   1    0.1672538493
   C   2    0.3241256421
   C   3    0.1618906216
   C   4    0.1280944911
   C   5    0.3179826346
   O   6   -0.2496308328
   O   7   -0.2500768517
   O   8   -0.2954695871
   O   9   -0.4482019226
   O  10   -0.4484742083
   C  11    0.0728434508
   C  12    0.2085667624
   C  13    0.2085553520
   C  14    0.0512702249
   C  15    0.0512703738


BOND ANGLES
   2    1    3   C2   C3   C2    120.255
   2    1    4   C2   C3   C3    119.580
   3    1    4   C2   C3   C3    120.164
   1    2    6   C3   C2   O2    120.255
   1    2    9   C3   C2   O3    119.490
   6    2    9   O2   C2   O3    120.255
   1    3    8   C3   C2   O2    119.855
   1    3   11   C3   C2   C3    119.946
   8    3   11   O2   C2   C3    120.199
   1    4    5   C3   C3   C2    119.580
   4    5    7   C3   C2   O2    120.255
   4    5   10   C3   C2   O3    119.490
   7    5   10   O2   C2   O3    120.255
   2    9   12   C2   O3   C3    119.490
   5   10   13   C2   O3   C3    119.490
   9   12   15   O3   C3   C3    119.490
  10   13   14   O3   C3   C3    119.490


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


CHIRAL ATOMS
  14   13   10    5    179.974