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Homovanillyl alcohol
Homovanillyl alcohol ID: API-45621
CAS:2380-78-1
Supplier:APIchem

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SMILES:O(c1cc(CCO)ccc1O)C	ChemMol.com
FORMULA: C9H12O3
MASS: 168.1898
EXACT MASS: 168.0786442
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.1962     0.0000 
   O   3    2.0000     5.5678     0.0000 
   C   4    2.6457     2.6458     3.0000     0.0000 
   C   5    3.4641     1.7321     4.0000     1.0000     0.0000 
   C   6    1.7320     3.4641     2.6458     1.0000     1.7320     0.0000 
   C   7    3.0000     3.0000     2.6458     1.0000     1.7320     1.7320 
   C   8    4.3589     1.0001     4.5826     1.7320     1.0000     2.6457 
   C   9    1.0000     4.3589     1.7321     1.7320     2.6457     1.0000 
   C  10    1.7320     4.5826     1.0001     2.0000     2.9999     1.7320 
   C  11    2.6457     4.0000     1.7321     1.7320     2.6457     2.0000 
   C  12    1.0000     5.2915     3.0000     3.0000     3.6055     2.0000 
   H  13    3.8917     1.4155     4.5875     1.5968     0.6200     2.1829 
   H  14    3.1022     2.1829     3.9400     1.0813     0.6200     1.4156 
   H  15    1.8397     3.5191     3.1409     1.4158     1.8397     0.6201 
   H  16    3.6200     2.7431     3.1408     1.4158     1.8396     2.2901 
   H  17    4.0506     1.5968     4.0631     1.4155     1.0812     2.4059 
   H  18    4.8281     1.0813     4.8385     2.1829     1.5967     3.1512 
   H  19    3.1408     4.3434     1.8397     2.2901     3.1408     2.6200 
   H  20    5.7415     0.6200     5.9770     3.1408     2.2901     4.0131 
   H  21    1.1766     4.6842     3.0634     2.4825     3.0148     1.4956 
   H  22    1.6200     5.4428     3.6201     3.3533     3.8242     2.3716 
   H  23    1.1766     5.9015     3.0634     3.5505     4.2047     2.5558 
   H  24    2.6200     5.8193     0.6200     3.3533     4.3433     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    2.0000     3.4641     0.0000 
   C  10    1.7320     3.6055     1.0000     0.0000 
   C  11    1.0000     2.9999     1.7320     1.0000     0.0000 
   C  12    3.6055     4.5826     1.7320     2.6457     3.4641     0.0000 
   H  13    2.3451     1.0812     3.1512     3.5888     3.2656     3.8982 
   H  14    2.0295     1.5967     2.4059     2.9561     2.8113     3.1102 
   H  15    2.2901     2.8292     1.4158     2.2901     2.6200     1.7733 
   H  16    0.6200     1.7732     2.6200     2.2901     1.4158     4.2100 
   H  17    1.4332     0.6199     3.1021     3.1102     2.4267     4.3997 
   H  18    2.1943     0.6200     3.8917     3.8981     3.1671     5.1245 
   H  19    1.4158     3.3533     2.2901     1.4158     0.6201     4.0130 
   H  20    3.3533     1.4158     4.8708     5.0104     4.3433     5.8809 
   H  21    3.1879     4.0019     1.5200     2.5121     3.1995     0.6200 
   H  22    4.0601     4.8212     2.2901     3.2380     4.0130     0.6201 
   H  23    4.0750     5.1724     2.1114     2.9083     3.8121     0.6200 
   H  24    2.8292     4.8212     2.2901     1.4158     1.8397     3.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.1355     1.3414     0.0000 
   H  16    2.3980     2.2860     2.8059     0.0000 
   H  17    1.4514     1.6888     2.7169     1.1541     0.0000 
   H  18    1.6888     2.2063     3.3946     1.7992     0.7971     0.0000 
   H  19    3.7574     3.3700     3.2401     1.6200     2.7467     3.4185 
   H  20    2.0285     2.7806     4.1077     3.0000     1.9203     1.2046 
   H  21    3.2849     2.5014     1.1752     3.7712     3.8558     4.5587 
   H  22    4.0288     3.2724     2.0000     4.6469     4.7107     5.3939 
   H  23    4.5133     3.7228     2.3825     4.6900     4.9615     5.7016 
   H  24    4.9496     4.3562     3.6740     3.2380     4.2619     5.0066 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.6201     0.0000 
   H  21    3.7870     5.2783     0.0000 
   H  22    4.5802     6.0492     0.8768     0.0000 
   H  23    4.3170     6.4867     1.2399     0.8769     0.0000 
   H  24    1.7320     6.1810     3.6727     4.2400     3.6727     0.0000 




ATOMIC CHARGES
   O   1   -0.4914502211
   O   2   -0.3946853353
   O   3   -0.5032860458
   C   4   -0.0415207532
   C   5   -0.0042901367
   C   6   -0.0130575154
   C   7   -0.0548204191
   C   8    0.0481743717
   C   9    0.1615218856
   C  10    0.1584507560
   C  11   -0.0162639688
   C  12    0.0789621893
   H  13    0.0335338831
   H  14    0.0335338831
   H  15    0.0657959424
   H  16    0.0621452893
   H  17    0.0560202138
   H  18    0.0560202138
   H  19    0.0655234436
   H  20    0.2094082765
   H  21    0.0659954482
   H  22    0.0659954482
   H  23    0.0659954482
   H  24    0.2922977025


BOND ANGLES
   9    1   12  Car   O3   C3    120.001
   8    2   20   C3   O3   HO    119.998
  10    3   24  Car   O3   HO    120.000
   5    4    6   C3  Car  Car    120.001
   5    4    7   C3  Car  Car    119.999
   6    4    7  Car  Car  Car    120.001
   4    5    8  Car   C3   C3    120.001
   4    5   13  Car   C3   HC    160.002
   4    5   14  Car   C3   HC     80.004
   8    5   13   C3   C3   HC     79.997
   8    5   14   C3   C3   HC    159.996
  13    5   14   HC   C3   HC     79.999
   4    6    9  Car  Car  Car    120.001
   4    6   15  Car  Car   HC    119.997
   9    6   15  Car  Car   HC    120.002
   4    7   11  Car  Car  Car    119.999
   4    7   16  Car  Car   HC    120.001
  11    7   16  Car  Car   HC    120.001
   2    8    5   O3   C3   C3    119.998
   2    8   17   O3   C3   HC    160.007
   2    8   18   O3   C3   HC     79.998
   5    8   17   C3   C3   HC     79.995
   5    8   18   C3   C3   HC    160.004
  17    8   18   HC   C3   HC     80.009
   1    9    6   O3  Car  Car    120.001
   1    9   10   O3  Car  Car    120.001
   6    9   10  Car  Car  Car    119.999
   3   10    9   O3  Car  Car    120.001
   3   10   11   O3  Car  Car    119.998
   9   10   11  Car  Car  Car    120.001
   7   11   10  Car  Car  Car    120.001
   7   11   19  Car  Car   HC    120.002
  10   11   19  Car  Car   HC    119.997
   1   12   21   O3   C3   HC     90.001
   1   12   22   O3   C3   HC    179.974
   1   12   23   O3   C3   HC     89.999
  21   12   22   HC   C3   HC     89.995
  21   12   23   HC   C3   HC    179.974
  22   12   23   HC   C3   HC     90.005


TORSION ANGLES
  12    1    9    6      0.026
  12    1    9   10    179.974
   9    1   12   21      0.026
   9    1   12   22      0.026
   9    1   12   23    179.974
  20    2    8    5    179.974
  20    2    8   17      0.026
  20    2    8   18      0.026
  24    3   10    9    179.974
  24    3   10   11      0.026
   6    4    5    8    179.974
   6    4    5   13      0.026
   6    4    5   14      0.026
   7    4    5    8      0.026
   7    4    5   13    179.974
   7    4    5   14    179.974
   5    4    6    9    179.974
   5    4    6   15      0.026
   7    4    6    9      0.026
   7    4    6   15    179.974
   5    4    7   11    179.974
   5    4    7   16      0.026
   6    4    7   11      0.026
   6    4    7   16    179.974
   4    5    8    2    179.974
   4    5    8   17      0.026
   4    5    8   18      0.026
  13    5    8    2      0.026
  13    5    8   17    179.974
  13    5    8   18    179.974
  14    5    8    2      0.026
  14    5    8   17    179.974
  14    5    8   18    179.974
   4    6    9    1    179.974
   4    6    9   10      0.026
  15    6    9    1      0.026
  15    6    9   10    179.974
   4    7   11   10      0.026
   4    7   11   19    179.974
  16    7   11   10    179.974
  16    7   11   19      0.026
   1    9   10    3      0.026
   1    9   10   11    179.974
   6    9   10    3    179.974
   6    9   10   11      0.026
   3   10   11    7    179.974
   3   10   11   19      0.026
   9   10   11    7      0.026
   9   10   11   19    179.974