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Octyl acetoacetate octyl 3-oxobutanoate
Octyl acetoacetate
octyl 3-oxobutanoate ID: BBC/359
CAS:16436-00-3
Supplier:Aronis

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SMILES:C(C(=O)OCCCCCCCC)C(=O)C	
FORMULA: C12H22O3
MASS: 214.3013
EXACT MASS: 214.1568946
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3200     0.0000 
   C   3    1.3380     2.3042     0.0000 
   O   4    2.2957     1.3292     2.6601     0.0000 
   O   5    2.3061     2.6601     1.3292     2.3042     0.0000 
   O   6    2.2917     1.3272     3.5172     2.2999     3.9873     0.0000 
   C   7    2.3125     3.5172     1.3272     3.9873     2.2999     4.6042 
   C   8    3.5172     2.3125     4.6167     2.6673     4.8042     1.3380 
   C   9    4.6042     3.5253     5.8046     3.9945     6.1010     2.3125 
   C  10   10.3961     9.2333    11.5375     9.3285    11.6138     8.1104 
   C  11    9.2125     8.0979    10.3961     8.3129    10.5644     6.9208 
   C  12    5.7880     4.6083     6.9125     4.7962     7.0391     3.5212 
   C  13    6.9125     5.8087     8.1021     6.1048     8.3170     4.6208 
   C  14    8.0897     6.9208     9.2250     7.0473     9.3203     5.8087 
   C  15   11.5167    10.3961    12.6965    10.5644    12.8347     9.2250 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.8046     0.0000 
   C   9    6.9167     1.3272     0.0000 
   C  10   12.7048     6.9208     5.8087     0.0000 
   C  11   11.5250     5.7963     4.6083     1.3380     0.0000 
   C  12    8.0897     2.2958     1.3235     4.6250     3.5253     0.0000 
   C  13    9.2250     3.5212     2.3083     3.5253     2.3000     1.3380 
   C  14   10.3961     4.6083     3.5212     2.3125     1.3272     2.3125 
   C  15   13.8292     8.0897     6.9125     1.3200     2.3042     5.8046 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.3272     0.0000 
   C  15    4.6042     3.5172     0.0000 



ATOMIC CHARGES
   C   1    0.1737107296
   C   2    0.3245509445
   C   3    0.1623126786
   O   4   -0.2496175176
   O   5   -0.2954569663
   O   6   -0.4481953873
   C   7    0.0728565181
   C   8    0.2084420325
   C   9    0.0474413065
   C  10    0.0000000000
   C  11    0.0000000063
   C  12    0.0038311019
   C  13    0.0001229973
   C  14    0.0000015559
   C  15    0.0000000000


BOND ANGLES
   2    1    3   C2   C3   C2    120.196
   1    2    4   C3   C2   O2    120.126
   1    2    6   C3   C2   O3    119.929
   4    2    6   O2   C2   O3    119.946
   1    3    5   C3   C2   O2    119.678
   1    3    7   C3   C2   C3    120.376
   5    3    7   O2   C2   C3    119.946
   2    6    8   C2   O3   C3    120.376
   6    8    9   O3   C3   C3    120.376
   8    9   12   C3   C3   C3    120.018
  11   10   15   C3   C3   C3    120.196
  10   11   14   C3   C3   C3    120.376
   9   12   13   C3   C3   C3    120.285
  12   13   14   C3   C3   C3    120.376
  11   14   13   C3   C3   C3    120.109


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