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3,5-Dimethylanisole
3,5-Dimethylanisole ID: API-42713
CAS:874-63-5
Supplier:APIchem

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SMILES:O(c1cc(cc(c1)C)C)C	ChemMol.com
FORMULA: C9H12O
MASS: 136.1910
EXACT MASS: 136.0888150
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.6458     0.0000 
   C   3    2.6457     1.7321     0.0000 
   C   4    3.0000     1.0001     1.0000     0.0000 
   C   5    1.0000     1.7321     1.7320     2.0000     0.0000 
   C   6    1.7321     1.0000     2.0000     1.7321     1.0001     0.0000 
   C   7    1.7320     2.0000     1.0000     1.7320     1.0000     1.7321 
   C   8    3.4641     1.0000     2.6458     1.7321     2.6458     1.7320 
   C   9    3.4641     2.6458     1.0000     1.7320     2.6457     3.0000 
   C  10    1.0001     3.0000     3.4641     3.6056     1.7321     2.0000 
   H  11    3.6200     1.4158     1.4158     0.6200     2.6200     2.2901 
   H  12    1.8397     1.4158     2.6200     2.2901     1.4158     0.6200 
   H  13    1.8396     2.6200     1.4158     2.2900     1.4157     2.2901 
   H  14    3.8121     1.1766     2.5121     1.5201     2.9083     2.1114 
   H  15    4.0130     1.6199     3.2380     2.2901     3.2380     2.2900 
   H  16    3.1995     1.1766     2.9083     2.1115     2.5121     1.5200 
   H  17    3.1995     2.9083     1.1766     2.1114     2.5121     3.0634 
   H  18    4.0130     3.2380     1.6199     2.2900     3.2379     3.6200 
   H  19    3.8121     2.5121     1.1766     1.5200     2.9083     3.0634 
   H  20    1.1767     2.4825     3.1995     3.1880     1.5201     1.4956 
   H  21    1.6200     3.3533     4.0130     4.0601     2.2901     2.3716 
   H  22    1.1766     3.5505     3.8121     4.0750     2.1114     2.5558 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    1.7320     3.4641     0.0000 
   C  10    2.6458     3.6055     4.3589     0.0000 
   H  11    2.2901     1.8397     1.8396     4.2101     0.0000 
   H  12    2.2901     1.8397     3.6200     1.7732     2.8059     0.0000 
   H  13    0.6200     3.6200     1.8397     2.8292     2.8059     2.8059 
   H  14    3.0634     0.6200     3.1995     4.0750     1.4245     2.3470 
   H  15    3.6200     0.6200     4.0130     4.0601     2.2901     2.2901 
   H  16    3.0634     0.6200     3.8121     3.1879     2.3470     1.4245 
   H  17    1.5200     3.8121     0.6200     4.1517     2.3470     3.6727 
   H  18    2.2900     4.0130     0.6200     4.9340     2.2900     4.2400 
   H  19    2.1114     3.1995     0.6200     4.6403     1.4244     3.6727 
   H  20    2.5121     3.0148     4.1517     0.6200     3.7712     1.1752 
   H  21    3.2380     3.8242     4.9340     0.6200     4.6469     2.0000 
   H  22    2.9083     4.2047     4.6403     0.6200     4.6900     2.3825 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.6727     0.0000 
   H  15    4.2400     0.8768     0.0000 
   H  16    3.6727     1.2399     0.8768     0.0000 
   H  17    1.4245     3.6267     4.3934     4.0841     0.0000 
   H  18    2.2901     3.6980     4.5379     4.3934     0.8768     0.0000 
   H  19    2.3470     2.8441     3.6980     3.6267     1.2399     0.8768 
   H  20    2.8250     3.5086     3.4507     2.5761     4.0302     4.7520 
   H  21    3.4457     4.3469     4.2100     3.3349     4.7520     5.5188 
   H  22    2.9659     4.6551     4.6722     3.8024     4.3589     5.1842 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    4.3589     0.0000 
   H  21    5.1842     0.8768     0.0000 
   H  22    4.9832     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4950937782
   C   2   -0.0467480592
   C   3   -0.0467480592
   C   4   -0.0556927882
   C   5    0.1205941671
   C   6   -0.0170242334
   C   7   -0.0170242334
   C   8   -0.0395862852
   C   9   -0.0395862852
   C  10    0.0787864888
   H  11    0.0622848738
   H  12    0.0656649553
   H  13    0.0656649553
   H  14    0.0277548043
   H  15    0.0277548043
   H  16    0.0277548043
   H  17    0.0277548043
   H  18    0.0277548043
   H  19    0.0277548043
   H  20    0.0659931519
   H  21    0.0659931519
   H  22    0.0659931519


BOND ANGLES
   5    1   10  Car   O3   C3    119.998
   4    2    6  Car  Car  Car    119.998
   4    2    8  Car  Car   C3    120.001
   6    2    8  Car  Car   C3    120.001
   4    3    7  Car  Car  Car    120.001
   4    3    9  Car  Car   C3    119.999
   7    3    9  Car  Car   C3    120.001
   2    4    3  Car  Car  Car    120.001
   2    4   11  Car  Car   HC    119.998
   3    4   11  Car  Car   HC    120.001
   1    5    6   O3  Car  Car    119.998
   1    5    7   O3  Car  Car    120.001
   6    5    7  Car  Car  Car    120.001
   2    6    5  Car  Car  Car    119.998
   2    6   12  Car  Car   HC    120.002
   5    6   12  Car  Car   HC    120.000
   3    7    5  Car  Car  Car    120.001
   3    7   13  Car  Car   HC    120.002
   5    7   13  Car  Car   HC    119.998
   2    8   14  Car   C3   HC     89.999
   2    8   15  Car   C3   HC    179.974
   2    8   16  Car   C3   HC     90.001
  14    8   15   HC   C3   HC     90.000
  14    8   16   HC   C3   HC    179.974
  15    8   16   HC   C3   HC     90.000
   3    9   17  Car   C3   HC     90.001
   3    9   18  Car   C3   HC    179.974
   3    9   19  Car   C3   HC     89.999
  17    9   18   HC   C3   HC     90.000
  17    9   19   HC   C3   HC    179.974
  18    9   19   HC   C3   HC     90.000
   1   10   20   O3   C3   HC     90.004
   1   10   21   O3   C3   HC    179.974
   1   10   22   O3   C3   HC     89.996
  20   10   21   HC   C3   HC     90.000
  20   10   22   HC   C3   HC    179.974
  21   10   22   HC   C3   HC     90.000


TORSION ANGLES
  10    1    5    6      0.026
  10    1    5    7    179.974
   5    1   10   20      0.026
   5    1   10   21    179.974
   5    1   10   22    179.974
   6    2    4    3      0.026
   6    2    4   11    179.974
   8    2    4    3    179.974
   8    2    4   11      0.026
   4    2    6    5      0.026
   4    2    6   12    179.974
   8    2    6    5    179.974
   8    2    6   12      0.026
   4    2    8   14      0.026
   4    2    8   15      0.026
   4    2    8   16    179.974
   6    2    8   14    179.974
   6    2    8   15    179.974
   6    2    8   16      0.026
   7    3    4    2      0.026
   7    3    4   11    179.974
   9    3    4    2    179.974
   9    3    4   11      0.026
   4    3    7    5      0.026
   4    3    7   13    179.974
   9    3    7    5    179.974
   9    3    7   13      0.026
   4    3    9   17    179.974
   4    3    9   18      0.026
   4    3    9   19      0.026
   7    3    9   17      0.026
   7    3    9   18    179.974
   7    3    9   19    179.974
   1    5    6    2    179.974
   1    5    6   12      0.026
   7    5    6    2      0.026
   7    5    6   12    179.974
   1    5    7    3    179.974
   1    5    7   13      0.026
   6    5    7    3      0.026
   6    5    7   13    179.974