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Products Information

4-Pentylphenol
4-Pentylphenol ID: B184383
CAS:14938-35-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc(cc1)CCCCC)O	
FORMULA: C11H16O
MASS: 164.2441
EXACT MASS: 164.1201151
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4879     0.0000 
   C   3    0.7458     1.2875     0.0000 
   C   4    0.7432     1.2935     1.2915     0.0000 
   C   5    1.2843     0.7426     0.7391     1.4875     0.0000 
   C   6    1.2875     0.7458     1.4879     0.7468     1.2864     0.0000 
   O   7    0.7396     2.2275     1.2894     1.2792     1.9619     1.9612 
   C   8    2.2270     0.7391     1.9637     1.9673     1.2875     1.2843 
   C   9    2.6808     1.2875     2.5750     2.2347     1.9678     1.4879 
   C  10    3.9338     2.5750     3.8625     3.4102     3.2416     2.6808 
   C  11    3.4036     1.9637     3.2375     2.9738     2.5750     2.2270 
   C  12    4.6355     3.2334     4.5149     4.1351     3.8583     3.3997 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.9666     0.0000 
   C   9    3.4024     0.7426     0.0000 
   C  10    4.6375     1.9678     1.2875     0.0000 
   C  11    4.1313     1.2875     0.7391     0.7426     0.0000 
   C  12    5.3485     2.5708     1.9596     0.7354     1.2833     0.0000 




ATOMIC CHARGES
   C   1    0.1957252634
   C   2   -0.0219844869
   C   3    0.0417056318
   C   4    0.0417056318
   C   5   -0.0009849619
   C   6   -0.0009849619
   O   7   -0.2865704864
   C   8    0.0263557458
   C   9    0.0046771074
   C  10    0.0000106785
   C  11    0.0003447048
   C  12    0.0000001335


BOND ANGLES
   3    1    4  Car  Car  Car    120.301
   3    1    7  Car  Car   O3    120.466
   4    1    7  Car  Car   O3    119.233
   6    2    8  Car  Car   C3    119.746
   5    2    6  Car  Car  Car    119.589
   5    2    8  Car  Car   C3    120.665
   1    3    5  Car  Car  Car    119.746
   1    4    6  Car  Car  Car    119.556
   2    5    3  Car  Car  Car    120.665
   2    6    4  Car  Car  Car    120.143
   2    8    9  Car   C3   C3    120.665
   8    9   11   C3   C3   C3    120.665
  11   10   12   C3   C3   C3    120.503
   9   11   10   C3   C3   C3    120.665


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