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Tetrahydrofurfuryl acetate
Tetrahydrofurfuryl acetate ID: B184400
CAS:637-64-9
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(OCC1OCCC1)C	
FORMULA: C7H12O3
MASS: 144.1684
EXACT MASS: 144.0786442
INTERATOMIC DISTANCES

              C   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.6958     0.0000 
   O   3    2.4000     2.4994     0.0000 
   O   4    0.6946     1.2078     1.8361     0.0000 
   C   5    1.2000     1.3908     1.2001     0.6946     0.0000 
   C   6    1.8314     2.0791     0.6946     1.2001     0.6884     0.0000 
   C   7    0.6946     1.2036     3.0218     1.2000     1.8337     2.4000 
   C   8    3.0148     3.1730     0.6910     2.3958     1.8272     1.1958 
   C   9    2.0735     2.4961     1.2021     1.3789     1.1913     0.6917 
   C  10    3.1716     3.4642     1.2021     2.4943     2.0735     1.3851 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    3.5958     0.0000 
   C   9    2.4943     1.3814     0.0000 
   C  10    3.6635     0.6917     1.2000     0.0000 



ATOMIC CHARGES
   C   1    0.3176288105
   O   2   -0.2500890025
   O   3   -0.3524389033
   O   4   -0.4458165989
   C   5    0.2376497720
   C   6    0.1588742766
   C   7    0.1211964801
   C   8    0.1422963538
   C   9    0.0360074119
   C  10    0.0346913998


BOND ANGLES
   2    1    4   O2   C2   O3    120.602
   2    1    7   O2   C2   C3    119.911
   4    1    7   O3   C2   C3    119.487
   6    3    8   C3   O3   C3    119.312
   1    4    5   C2   O3   C3    119.487
   4    5    6   O3   C3   C3    120.386
   3    6    5   O3   C3   C3    120.386
   3    6    9   O3   C3   C3    120.256
   5    6    9   C3   C3   C3    119.358
   3    8   10   O3   C3   C3    120.780
   6    9   10   C3   C3   C3     90.000
   8   10    9   C3   C3   C3     89.652


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


CHIRAL ATOMS
   3    8   10    9      0.026