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Methyl (S)-(+)-3-hydroxybutyrate
Methyl (S)-(+)-3-hydroxybutyrate ID: B187308
CAS:53562-86-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(C[C@@H](O)C)OC	
FORMULA: C5H10O3
MASS: 118.1311
EXACT MASS: 118.0629942
INTERATOMIC DISTANCES

              C   1      C   2      O   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8305     0.0000 
   O   3    0.8250     1.4321     0.0000 
   O   4    0.8233     1.4333     1.4280     0.0000 
   C   5    1.4333     0.8233     1.6538     2.1851     0.0000 
   O   6    1.6538     1.4280     1.4333     2.4771     0.8250     0.0000 
   C   7    1.4250     2.1867     1.6424     0.8275     2.8583     2.9727 
   C   8    2.1851     1.4250     2.4771     2.8583     0.8233     1.4280 

              C   7      C   8
              ----------------------
   C   7    0.0000 
   C   8    3.5955     0.0000 



ATOMIC CHARGES
   C   1    0.3197078017
   C   2    0.1422913753
   O   3   -0.2500108009
   O   4   -0.4443291689
   C   5    0.1631963196
   O   6   -0.2225469604
   C   7    0.2556014653
   C   8    0.0360899684


BOND ANGLES
   2    1    3   C3   C2   O2    119.782
   2    1    4   C3   C2   O3    120.150
   3    1    4   O2   C2   O3    120.069
   1    2    5   C2   C3   C3    120.150
   1    4    7   C2   O3   C3    119.365
   2    5    6   C3   C3   O3    120.069
   2    5    8   C3   C3   C3    119.863
   6    5    8   O3   C3   C3    120.069


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


CHIRAL ATOMS
   8    5    2    1    179.974