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3-tert-Butylphenol
3-tert-Butylphenol ID: CHB83128
CAS:585-34-2
Supplier:ChemiK Co.,Ltd.

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SMILES:c1(cc(ccc1)C(C)(C)C)O	
FORMULA: C10H14O
MASS: 150.2176
EXACT MASS: 150.1044651
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8462     0.0000 
   C   3    1.4657     0.8463     0.0000 
   C   4    1.6925     1.4658     0.8463     0.0000 
   C   5    1.4657     1.6925     1.4658     0.8463     0.0000 
   C   6    0.8463     1.4657     1.6925     1.4657     0.8462     0.0000 
   C   7    2.2389     1.4658     0.8463     1.4658     2.2390     2.5387 
   C   8    2.6399     2.0261     1.1968     1.2744     2.1187     2.6760 
   C   9    2.1187     1.2745     1.1968     2.0261     2.6400     2.6761 
   C  10    3.0512     2.2390     1.6925     2.2390     3.0512     3.3850 
   O  11    0.8463     1.4657     2.2389     2.5387     2.2389     1.4658 

              C   7      C   8      C   9      C  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    0.8463     0.0000 
   C   9    0.8463     1.6925     0.0000 
   C  10    0.8463     1.1968     1.1968     0.0000 
   O  11    2.9315     3.4337     2.6133     3.6887     0.0000 



ATOMIC CHARGES
   C   1    0.1954308654
   C   2    0.0377455815
   C   3   -0.0196226793
   C   4   -0.0040828752
   C   5    0.0029587109
   C   6    0.0420074528
   C   7    0.0190324177
   C   8    0.0043704709
   C   9    0.0043704709
   C  10    0.0043704709
   O  11   -0.2865808867


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   2    1   11  Car  Car   O3    120.001
   6    1   11  Car  Car   O3    119.998
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.998
   2    3    7  Car  Car   C3    120.005
   4    3    7  Car  Car   C3    119.998
   3    4    5  Car  Car  Car    119.998
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    120.001
   8    7   10   C3   C3   C3     90.000
   8    7    9   C3   C3   C3    179.974
   3    7    8  Car   C3   C3     90.000
   9    7   10   C3   C3   C3     90.000
   3    7   10  Car   C3   C3    179.974
   3    7    9  Car   C3   C3     90.000


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