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Ethyl 3-(tetrahydrofuran-3-yl)-3-oxopropanoate
Ethyl 3-(tetrahydrofuran-3-yl)-3-oxopropanoate ID: CHH12005
CAS:324570-25-4
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)(CC(=O)C1COCC1)OCC	
FORMULA: C9H14O4
MASS: 186.2051
EXACT MASS: 186.0892089
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8938     0.0000 
   C   3    1.5481     0.8938     0.0000 
   O   4    0.8938     1.5481     1.7876     0.0000 
   O   5    0.8938     1.5480     2.3647     1.5481     0.0000 
   O   6    1.7876     1.5481     0.8938     1.5481     2.6813     0.0000 
   O   7    3.6245     2.7356     2.3126     4.0812     4.2034     2.9777 
   C   8    2.7602     1.8667     1.5926     3.2871     3.3110     2.3923 
   C   9    2.3647     1.5481     0.8938     2.6813     3.0961     1.5481 
   C  10    3.1396     2.3923     1.5926     3.2871     3.9294     1.8666 
   C  11    3.8106     2.9778     2.3126     4.0812     4.5206     2.7356 
   C  12    1.5480     2.3646     3.0961     1.7875     0.8938     3.2225 
   C  13    2.3646     3.0960     3.8958     2.6813     1.5480     4.0957 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8937     0.0000 
   C   9    1.4460     0.8937     0.0000 
   C  10    1.4461     1.4461     0.8937     0.0000 
   C  11    0.8938     1.4461     1.4461     0.8938     0.0000 
   C  12    5.0713     4.1825     3.8958     4.6872     5.3372     0.0000 
   C  13    5.7137     4.8202     4.6441     5.4726     6.0661     0.8938 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.3245518365
   C   2    0.1737738273
   C   3    0.1639901941
   O   4   -0.2496175137
   O   5   -0.4481936707
   O   6   -0.2953951642
   O   7   -0.3533135824
   C   8    0.1494956544
   C   9    0.0902389443
   C  10    0.0419408408
   C  11    0.1426913535
   C  12    0.2085669057
   C  13    0.0512703744


BOND ANGLES
   2    1    4   C3   C2   O2    120.002
   2    1    5   C3   C2   O3    119.997
   4    1    5   O2   C2   O3    120.002
   1    2    3   C2   C3   C2    120.000
   2    3    6   C3   C2   O2    119.999
   2    3    9   C3   C2   C3    120.000
   6    3    9   O2   C2   C3    120.002
   1    5   12   C2   O3   C3    119.997
   8    7   11   C3   O3   C3    108.003
   7    8    9   O3   C3   C3    107.998
   8    9   10   C3   C3   C3    108.008
   3    9    8   C2   C3   C3    126.001
   3    9   10   C2   C3   C3    125.992
   9   10   11   C3   C3   C3    107.996
   7   11   10   O3   C3   C3    107.996
   5   12   13   O3   C3   C3    119.997


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


CHIRAL ATOMS
   1    5   12   13    179.974