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Trans-4-isopropylcyclohexanecarboxylic acid
Trans-4-isopropylcyclohexanecarboxylic acid ID: B184474
CAS:7077-05-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)([C@H]1CC[C@@H](CC1)C(C)C)O	
FORMULA: C10H18O2
MASS: 170.2487
EXACT MASS: 170.1306798
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7458     0.0000 
   O   3    0.7468     1.2956     0.0000 
   C   4    2.2250     1.4792     2.6820     0.0000 
   C   5    1.2843     0.7354     1.9673     1.2781     0.0000 
   C   6    1.2873     0.7396     1.4959     1.2792     1.2750     0.0000 
   C   7    1.9623     1.2813     2.5769     0.7432     0.7376     1.4797 
   C   8    1.9672     1.2859     2.2375     0.7406     1.4792     0.7417 
   O   9    0.7396     1.2873     1.2833     2.6741     1.4875     1.9627 
   C  10    2.9708     2.2250     3.4099     0.7458     1.9619     1.9595 
   C  11    3.4092     2.6800     3.9414     1.2915     2.2333     2.5707 
   C  12    3.4052     2.6770     3.7208     1.2935     2.5716     2.2250 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2876     0.0000 
   O   9    2.2251     2.5732     0.0000 
   C  10    1.2915     1.2827     3.4037     0.0000 
   C  11    1.4958     1.9641     3.7208     0.7432     0.0000 
   C  12    1.9736     1.4833     3.9318     0.7468     1.2875     0.0000 




ATOMIC CHARGES
   C   1    0.3643119305
   C   2    0.1034052742
   O   3   -0.2456688370
   C   4    0.0000265289
   C   5    0.0112376990
   C   6    0.0112376990
   C   7    0.0005591273
   C   8    0.0005591273
   O   9   -0.2456688370
   C  10    0.0000002858
   C  11    0.0000000011
   C  12    0.0000000011


BOND ANGLES
   2    1    3   C3  Cac O.co2    120.465
   2    1    9   C3  Cac O.co2    120.143
   3    1    9 O.co2  Cac O.co2    119.392
   1    2    5  Cac   C3   C3    120.231
   1    2    6  Cac   C3   C3    120.143
   5    2    6   C3   C3   C3    119.626
   8    4   10   C3   C3   C3    119.306
   7    4    8   C3   C3   C3    120.392
   7    4   10   C3   C3   C3    120.301
   2    5    7   C3   C3   C3    120.879
   2    6    8   C3   C3   C3    120.466
   4    7    5   C3   C3   C3    119.330
   4    8    6   C3   C3   C3    119.306
   4   10   11   C3   C3   C3    120.301
   4   10   12   C3   C3   C3    120.143
  11   10   12   C3   C3   C3    119.556


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


CHIRAL ATOMS
   5    7    4   10    179.974
   5    7    4   10    179.974