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Acetosyringone
Acetosyringone ID: API-45817
CAS:2478-38-8
Supplier:APIchem

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SMILES:O(c1cc(cc(OC)c1O)C(=O)C)C	ChemMol.com
FORMULA: C10H12O4
MASS: 196.1999
EXACT MASS: 196.0735589
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    2.0000     2.0000     0.0000 
   O   4    4.3589     3.6055     4.5826     0.0000 
   C   5    2.6458     2.6457     3.0000     1.7320     0.0000 
   C   6    1.0000     2.6458     1.7321     3.4641     1.7321     0.0000 
   C   7    2.6458     1.0000     1.7320     3.0000     1.7320     1.7321 
   C   8    3.0000     1.7320     2.6457     2.0000     1.0000     2.0000 
   C   9    1.7320     3.0000     2.6458     2.6458     1.0001     1.0000 
   C  10    1.7321     1.7320     1.0000     3.6055     2.0000     1.0001 
   C  11    3.4641     3.4641     4.0000     1.0000     1.0000     2.6458 
   C  12    3.6055     4.3589     4.5826     1.7321     1.7321     3.0000 
   C  13    1.0000     4.3589     3.0000     4.5826     3.0000     1.7320 
   C  14    4.3590     1.0001     3.0000     3.4641     3.0000     3.4642 
   H  15    3.6200     1.8397     3.1407     1.7732     1.4157     2.6200 
   H  16    1.8397     3.6200     3.1408     2.8292     1.4158     1.4158 
   H  17    3.0148     4.1517     4.1339     2.1115     1.5201     2.4825 
   H  18    3.8242     4.9340     5.0104     2.2901     2.2901     3.3533 
   H  19    4.2047     4.6403     5.0675     1.5201     2.1114     3.5505 
   H  20    2.6200     1.7732     0.6200     4.8212     3.3533     2.2901 
   H  21    1.1766     4.6402     3.0634     5.1724     3.5505     2.1114 
   H  22    1.6199     4.9339     3.6200     4.8212     3.3533     2.2900 
   H  23    1.1766     4.1517     3.0634     4.0019     2.4825     1.5200 
   H  24    4.1518     1.1766     3.0634     2.8442     2.4825     3.1996 
   H  25    4.9340     1.6200     3.6200     3.5192     3.3533     4.0131 
   H  26    4.6403     1.1767     3.0634     4.0841     3.5505     3.8122 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7321     0.0000 
   C  10    1.0000     1.7320     1.7321     0.0000 
   C  11    2.6457     1.7320     1.7321     3.0000     0.0000 
   C  12    3.4641     2.6458     2.0000     3.6056     1.0001     0.0000 
   C  13    3.4641     3.6055     2.0000     2.6458     3.6056     3.4641 
   C  14    1.7321     2.0000     3.6056     2.6458     3.6056     4.5827 
   H  15    1.4158     0.6200     2.2901     2.2900     1.8396     2.8292 
   H  16    2.6200     2.2901     0.6200     2.2901     1.8397     1.7732 
   H  17    3.1995     2.5121     1.4956     3.1880     1.1767     0.6200 
   H  18    4.0130     3.2380     2.3716     4.0601     1.6200     0.6200 
   H  19    3.8121     2.9083     2.5558     4.0750     1.1766     0.6200 
   H  20    1.8397     2.8292     3.1408     1.4158     4.3433     5.0104 
   H  21    3.8121     4.0750     2.5557     2.9083     4.2047     4.0840 
   H  22    4.0130     4.0601     2.3715     3.2380     3.8242     3.5191 
   H  23    3.1995     3.1879     1.4955     2.5121     3.0148     2.8441 
   H  24    1.5201     1.4956     3.1880     2.5121     3.0148     4.0020 
   H  25    2.2901     2.3716     4.0602     3.2380     3.8242     4.8213 
   H  26    2.1115     2.5558     4.0751     2.9083     4.2047     5.1725 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.1962     0.0000 
   H  15    4.2100     1.7733     0.0000 
   H  16    1.7732     4.2101     2.8059     0.0000 
   H  17    2.8441     4.5068     2.8250     1.1752     0.0000 
   H  18    3.5191     5.1928     3.4457     2.0000     0.8768     0.0000 
   H  19    4.0840     4.7391     2.9659     2.3825     1.2399     0.8768 
   H  20    3.6200     2.7431     3.2380     3.6739     4.6037     5.4752 
   H  21    0.6200     5.5323     4.6900     2.3825     3.4641     4.1309 
   H  22    0.6200     5.7415     4.6468     2.0000     2.9109     3.4641 
   H  23    0.6200     4.9156     3.7711     1.1752     2.2241     2.9109 
   H  24    4.9156     0.6200     1.1753     3.7712     3.9637     4.6167 
   H  25    5.7415     0.6200     2.0000     4.6469     4.8189     5.4400 
   H  26    5.5323     0.6200     2.3826     4.6901     5.0676     5.7779 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    5.4575     0.0000 
   H  21    4.7040     3.6727     0.0000 
   H  22    4.1308     4.2400     0.8768     0.0000 
   H  23    3.4641     3.6727     1.2399     0.8768     0.0000 
   H  24    4.1339     2.9282     5.3060     5.4278     4.5762     0.0000 
   H  25    4.9028     3.3533     6.1022     6.2700     5.4278     0.8768 
   H  26    5.3476     2.6914     5.8162     6.1022     5.3060     1.2399 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4913095361
   O   2   -0.4913095361
   O   3   -0.5008972872
   O   4   -0.2923527354
   C   5    0.0242536807
   C   6    0.1656387982
   C   7    0.1656387982
   C   8   -0.0056009059
   C   9   -0.0056009059
   C  10    0.2010478597
   C  11    0.1603444092
   C  12   -0.0014068144
   C  13    0.0789648159
   C  14    0.0789648159
   H  15    0.0662238488
   H  16    0.0662238488
   H  17    0.0309315333
   H  18    0.0309315333
   H  19    0.0309315333
   H  20    0.2924094926
   H  21    0.0659954588
   H  22    0.0659954588
   H  23    0.0659954588
   H  24    0.0659954588
   H  25    0.0659954588
   H  26    0.0659954588


BOND ANGLES
   6    1   13  Car   O3   C3    119.999
   7    2   14  Car   O3   C3    120.001
  10    3   20  Car   O3   HO    120.002
   8    5    9  Car  Car  Car    120.001
   8    5   11  Car  Car   C2    120.001
   9    5   11  Car  Car   C2    119.998
   1    6    9   O3  Car  Car    120.001
   1    6   10   O3  Car  Car    120.001
   9    6   10  Car  Car  Car    119.998
   2    7    8   O3  Car  Car    120.001
   2    7   10   O3  Car  Car    119.999
   8    7   10  Car  Car  Car    120.001
   5    8    7  Car  Car  Car    120.001
   5    8   15  Car  Car   HC    119.998
   7    8   15  Car  Car   HC    120.002
   5    9    6  Car  Car  Car    119.998
   5    9   16  Car  Car   HC    120.000
   6    9   16  Car  Car   HC    120.002
   3   10    6   O3  Car  Car    119.998
   3   10    7   O3  Car  Car    120.001
   6   10    7  Car  Car  Car    120.001
   4   11    5   O2   C2  Car    120.001
   4   11   12   O2   C2   C3    120.001
   5   11   12  Car   C2   C3    119.998
  11   12   17   C2   C3   HC     90.004
  11   12   18   C2   C3   HC    179.974
  11   12   19   C2   C3   HC     89.996
  17   12   18   HC   C3   HC     90.000
  17   12   19   HC   C3   HC    179.974
  18   12   19   HC   C3   HC     90.000
   1   13   21   O3   C3   HC     90.001
   1   13   22   O3   C3   HC    179.974
   1   13   23   O3   C3   HC     89.999
  21   13   22   HC   C3   HC     90.000
  21   13   23   HC   C3   HC    179.974
  22   13   23   HC   C3   HC     90.000
   2   14   24   O3   C3   HC     89.996
   2   14   25   O3   C3   HC    179.974
   2   14   26   O3   C3   HC     90.004
  24   14   25   HC   C3   HC     90.000
  24   14   26   HC   C3   HC    179.974
  25   14   26   HC   C3   HC     90.000


TORSION ANGLES
  13    1    6    9      0.026
  13    1    6   10    179.974
   6    1   13   21    179.974
   6    1   13   22      0.026
   6    1   13   23      0.026
  14    2    7    8      0.026
  14    2    7   10    179.974
   7    2   14   24      0.026
   7    2   14   25      0.026
   7    2   14   26    179.974
  20    3   10    6    179.974
  20    3   10    7      0.026
   9    5    8    7      0.026
   9    5    8   15    179.974
  11    5    8    7    179.974
  11    5    8   15      0.026
   8    5    9    6      0.026
   8    5    9   16    179.974
  11    5    9    6    179.974
  11    5    9   16      0.026
   8    5   11    4      0.026
   8    5   11   12    179.974
   9    5   11    4    179.974
   9    5   11   12      0.026
   1    6    9    5    179.974
   1    6    9   16      0.026
  10    6    9    5      0.026
  10    6    9   16    179.974
   1    6   10    3      0.026
   1    6   10    7    179.974
   9    6   10    3    179.974
   9    6   10    7      0.026
   2    7    8    5    179.974
   2    7    8   15      0.026
  10    7    8    5      0.026
  10    7    8   15    179.974
   2    7   10    3      0.026
   2    7   10    6    179.974
   8    7   10    3    179.974
   8    7   10    6      0.026
   4   11   12   17    179.974
   4   11   12   18      0.026
   4   11   12   19      0.026
   5   11   12   17      0.026
   5   11   12   18    179.974
   5   11   12   19    179.974