Sign In Join Free

Products Information

Methyl syringate
Methyl syringate ID: API-42760
CAS:884-35-5
Supplier:APIchem

Get a quote


SMILES:O(c1c(O)c(OC)cc(c1)C(=O)OC)C	ChemMol.com
FORMULA: C10H12O5
MASS: 212.1993
EXACT MASS: 212.0684735
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    2.0000     2.0000     0.0000 
   O   4    3.6055     4.3589     4.5826     0.0000 
   O   5    4.3589     3.6055     4.5826     1.7321     0.0000 
   C   6    2.6458     2.6457     3.0000     1.7321     1.7320     0.0000 
   C   7    1.0000     2.6458     1.7321     3.0000     3.4641     1.7321 
   C   8    2.6458     1.0000     1.7320     3.4641     3.0000     1.7320 
   C   9    1.7321     1.7320     1.0000     3.6056     3.6055     2.0000 
   C  10    1.7320     3.0000     2.6458     2.0000     2.6458     1.0001 
   C  11    3.0000     1.7320     2.6457     2.6458     2.0000     1.0000 
   C  12    3.4641     3.4641     4.0000     1.0001     1.0000     1.0000 
   C  13    1.0000     4.3589     3.0000     3.4641     4.5826     3.0000 
   C  14    4.3590     1.0001     3.0000     4.5827     3.4641     3.0000 
   C  15    4.5826     5.1962     5.5678     1.0000     2.0000     2.6458 
   H  16    1.8397     3.6200     3.1408     1.7732     2.8292     1.4158 
   H  17    3.6200     1.8397     3.1407     2.8292     1.7732     1.4157 
   H  18    2.6200     1.7732     0.6200     5.0104     4.8212     3.3533 
   H  19    1.1766     4.6402     3.0634     4.0840     5.1724     3.5505 
   H  20    1.6199     4.9339     3.6200     3.5191     4.8212     3.3533 
   H  21    1.1766     4.1517     3.0634     2.8441     4.0019     2.4825 
   H  22    4.1518     1.1766     3.0634     4.0020     2.8442     2.4825 
   H  23    4.9340     1.6200     3.6200     4.8213     3.5192     3.3533 
   H  24    4.6403     1.1767     3.0634     5.1725     4.0841     3.5505 
   H  25    4.5067     5.5323     5.6972     1.1766     2.5559     2.9083 
   H  26    5.1927     5.7415     6.1810     1.6200     2.3716     3.2380 
   H  27    4.7390     4.9156     5.5055     1.1766     1.4956     2.5121 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7321     0.0000 
   C  11    2.0000     1.0000     1.7320     1.7321     0.0000 
   C  12    2.6458     2.6457     3.0000     1.7321     1.7320     0.0000 
   C  13    1.7320     3.4641     2.6458     2.0000     3.6055     3.6056 
   C  14    3.4642     1.7321     2.6458     3.6056     2.0000     3.6056 
   C  15    4.0000     4.3589     4.5826     3.0000     3.4641     1.7321 
   H  16    1.4158     2.6200     2.2901     0.6200     2.2901     1.8397 
   H  17    2.6200     1.4158     2.2900     2.2901     0.6200     1.8396 
   H  18    2.2901     1.8397     1.4158     3.1408     2.8292     4.3433 
   H  19    2.1114     3.8121     2.9083     2.5557     4.0750     4.2047 
   H  20    2.2900     4.0130     3.2380     2.3715     4.0601     3.8242 
   H  21    1.5200     3.1995     2.5121     1.4955     3.1879     3.0148 
   H  22    3.1996     1.5201     2.5121     3.1880     1.4956     3.0148 
   H  23    4.0131     2.2901     3.2380     4.0602     2.3716     3.8242 
   H  24    3.8122     2.1115     2.9083     4.0751     2.5558     4.2047 
   H  25    4.0478     4.6403     4.7390     3.0634     3.8121     2.1115 
   H  26    4.6200     4.9340     5.1927     3.6200     4.0131     2.2901 
   H  27    4.0478     4.1517     4.5067     3.0634     3.1995     1.5201 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.1962     0.0000 
   C  15    4.3589     5.2916     0.0000 
   H  16    1.7732     4.2101     2.7431     0.0000 
   H  17    4.2100     1.7733     3.5192     2.8059     0.0000 
   H  18    3.6200     2.7431     5.9770     3.6739     3.2380     0.0000 
   H  19    0.6200     5.5323     4.9753     2.3825     4.6900     3.6727 
   H  20    0.6200     5.7415     4.3317     2.0000     4.6468     4.2400 
   H  21    0.6200     4.9156     3.7437     1.1752     3.7711     3.6727 
   H  22    4.9156     0.6200     4.6842     3.7712     1.1753     2.9282 
   H  23    5.7415     0.6200     5.4429     4.6469     2.0000     3.3533 
   H  24    5.5323     0.6200     5.9015     4.6901     2.3826     2.6914 
   H  25    4.1517     5.7167     0.6200     2.6913     3.9475     6.1521 
   H  26    4.9340     5.7745     0.6200     3.3533     4.0130     6.5813 
   H  27    4.6402     4.9081     0.6200     2.9282     3.1552     5.8625 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    5.3060     5.4278     4.5762     0.0000 
   H  23    6.1022     6.2700     5.4278     0.8768     0.0000 
   H  24    5.8162     6.1022     5.3060     1.2399     0.8768     0.0000 
   H  25    4.7545     4.0417     3.5548     5.1223     5.9136     6.3160 
   H  26    5.5465     4.8707     4.3236     5.1595     5.8809     6.3905 
   H  27    5.2602     4.6863     4.0203     4.2913     5.0048     5.5256 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4913079888
   O   2   -0.4913079888
   O   3   -0.5008972789
   O   4   -0.4644483671
   O   5   -0.2449676786
   C   6    0.0661232085
   C   7    0.1657533202
   C   8    0.1657533202
   C   9    0.2010509556
   C  10   -0.0020960840
   C  11   -0.0020960840
   C  12    0.3391605789
   C  13    0.0789648251
   C  14    0.0789648251
   C  15    0.0819945732
   H  16    0.0663397102
   H  17    0.0663397102
   H  18    0.2924094926
   H  19    0.0659954588
   H  20    0.0659954588
   H  21    0.0659954588
   H  22    0.0659954588
   H  23    0.0659954588
   H  24    0.0659954588
   H  25    0.0660980657
   H  26    0.0660980657
   H  27    0.0660980657


BOND ANGLES
   7    1   13  Car   O3   C3    119.999
   8    2   14  Car   O3   C3    120.001
   9    3   18  Car   O3   HO    120.002
  12    4   15   C2   O3   C3    119.998
  10    6   11  Car  Car  Car    120.001
  10    6   12  Car  Car   C2    119.998
  11    6   12  Car  Car   C2    120.001
   1    7    9   O3  Car  Car    120.001
   1    7   10   O3  Car  Car    120.001
   9    7   10  Car  Car  Car    119.998
   2    8    9   O3  Car  Car    119.999
   2    8   11   O3  Car  Car    120.001
   9    8   11  Car  Car  Car    120.001
   3    9    7   O3  Car  Car    119.998
   3    9    8   O3  Car  Car    120.001
   7    9    8  Car  Car  Car    120.001
   6   10    7  Car  Car  Car    119.998
   6   10   16  Car  Car   HC    120.000
   7   10   16  Car  Car   HC    120.002
   6   11    8  Car  Car  Car    120.001
   6   11   17  Car  Car   HC    119.998
   8   11   17  Car  Car   HC    120.002
   4   12    5   O3   C2   O2    120.001
   4   12    6   O3   C2  Car    119.998
   5   12    6   O2   C2  Car    120.001
   1   13   19   O3   C3   HC     90.001
   1   13   20   O3   C3   HC    179.974
   1   13   21   O3   C3   HC     89.999
  19   13   20   HC   C3   HC     90.000
  19   13   21   HC   C3   HC    179.974
  20   13   21   HC   C3   HC     90.000
   2   14   22   O3   C3   HC     89.996
   2   14   23   O3   C3   HC    179.974
   2   14   24   O3   C3   HC     90.004
  22   14   23   HC   C3   HC     90.000
  22   14   24   HC   C3   HC    179.974
  23   14   24   HC   C3   HC     90.000
   4   15   25   O3   C3   HC     90.000
   4   15   26   O3   C3   HC    179.974
   4   15   27   O3   C3   HC     90.000
  25   15   26   HC   C3   HC     90.000
  25   15   27   HC   C3   HC    179.974
  26   15   27   HC   C3   HC     90.000


TORSION ANGLES
  13    1    7    9    179.974
  13    1    7   10      0.026
   7    1   13   19    179.974
   7    1   13   20      0.026
   7    1   13   21      0.026
  14    2    8    9    179.974
  14    2    8   11      0.026
   8    2   14   22      0.026
   8    2   14   23      0.026
   8    2   14   24    179.974
  18    3    9    7    179.974
  18    3    9    8      0.026
  15    4   12    5      0.026
  15    4   12    6    179.974
  12    4   15   25    179.974
  12    4   15   26    180.000
  12    4   15   27      0.026
  11    6   10    7      0.026
  11    6   10   16    179.974
  12    6   10    7    179.974
  12    6   10   16      0.026
  10    6   11    8      0.026
  10    6   11   17    179.974
  12    6   11    8    179.974
  12    6   11   17      0.026
  10    6   12    4      0.026
  10    6   12    5    179.974
  11    6   12    4    179.974
  11    6   12    5      0.026
   1    7    9    3      0.026
   1    7    9    8    179.974
  10    7    9    3    179.974
  10    7    9    8      0.026
   1    7   10    6    179.974
   1    7   10   16      0.026
   9    7   10    6      0.026
   9    7   10   16    179.974
   2    8    9    3      0.026
   2    8    9    7    179.974
  11    8    9    3    179.974
  11    8    9    7      0.026
   2    8   11    6    179.974
   2    8   11   17      0.026
   9    8   11    6      0.026
   9    8   11   17    179.974