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Methyl isobutyrylacetate
Methyl isobutyrylacetate
ID: BP-11277
CAS:42558-54-3
Supplier:BroadPharm

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SMILES:C(C(=O)C(C)C)C(=O)OC	
FORMULA: C7H12O3
MASS: 144.1684
EXACT MASS: 144.0786442
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2435     0.0000 
   C   3    1.2543     2.1625     0.0000 
   O   4    2.1613     1.2500     2.4978     0.0000 
   O   5    2.1708     3.3054     1.2507     3.7484     0.0000 
   C   6    2.1625     1.2543     3.3096     2.1676     4.3333     0.0000 
   O   7    2.1676     2.4978     1.2500     2.1625     2.1654     3.7521 
   C   8    2.4978     2.1676     3.7521     3.3088     4.5100     1.2500 
   C   9    3.3014     2.1667     4.3292     2.5014     5.4485     1.2471 
   C  10    2.5000     2.1613     2.1676     1.2435     3.3109     3.3055 

              O   7      C   8      C   9      C  10
              --------------------------------------------
   O   7    0.0000 
   C   8    4.5087     0.0000 
   C   9    4.5060     2.1634     0.0000 
   C  10    1.2543     4.3288     3.7449     0.0000 



ATOMIC CHARGES
   C   1    0.1736871172
   C   2    0.1614593191
   C   3    0.3246670420
   O   4   -0.2954817076
   O   5   -0.2496158914
   C   6    0.0582263224
   O   7   -0.4440884965
   C   8    0.0077669539
   C   9    0.0077669539
   C  10    0.2556123869


BOND ANGLES
   2    1    3   C2   C3   C2    119.940
   1    2    4   C3   C2   O2    120.174
   1    2    6   C3   C2   C3    119.940
   4    2    6   O2   C2   C3    119.887
   1    3    5   C3   C2   O2    120.131
   1    3    7   C3   C2   O3    119.887
   5    3    7   O2   C2   O3    119.982
   2    6    8   C2   C3   C3    119.887
   2    6    9   C2   C3   C3    120.037
   8    6    9   C3   C3   C3    120.077
   3    7   10   C2   O3   C3    119.887


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