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3'-Acetoxyacetophenone
3'-Acetoxyacetophenone ID: API-45779
CAS:2454-35-5
Supplier:APIchem

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SMILES:O(c1cc(ccc1)C(=O)C)C(=O)C	ChemMol.com
FORMULA: C10H10O3
MASS: 178.1846
EXACT MASS: 178.0629942
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    1.7320     5.0000     0.0000 
   C   4    2.6458     1.7321     3.6056     0.0000 
   C   5    1.7320     2.0000     3.0000     1.0001     0.0000 
   C   6    1.0000     3.0000     2.0000     1.7321     1.0000     0.0000 
   C   7    3.0000     2.6458     3.4641     1.0000     1.7321     2.0000 
   C   8    1.7321     3.6056     1.7321     2.0000     1.7321     1.0001 
   C   9    2.6458     3.4641     2.6458     1.7320     2.0000     1.7321 
   C  10    3.4641     1.0001     4.5826     1.0000     1.7321     2.6458 
   C  11    4.3589     1.7321     5.2915     1.7320     2.6458     3.4641 
   C  12    1.0000     4.5826     1.0000     3.4641     2.6457     1.7320 
   C  13    1.7320     5.2915     1.7320     4.3589     3.4641     2.6457 
   H  14    1.8397     1.7732     3.3533     1.4158     0.6200     1.4158 
   H  15    3.6200     2.8292     4.0130     1.4157     2.2901     2.6200 
   H  16    1.8397     4.2101     1.2347     2.6200     2.2901     1.4158 
   H  17    3.1408     4.0130     2.8292     2.2900     2.6200     2.2901 
   H  18    4.1517     2.1115     4.9081     1.5200     2.5121     3.1995 
   H  19    4.9340     2.2901     5.7745     2.2900     3.2380     4.0130 
   H  20    4.6403     1.5201     5.7166     2.1114     2.9083     3.8121 
   H  21    1.5200     4.9081     2.1114     4.1517     3.1995     2.5121 
   H  22    2.2900     5.7744     2.2900     4.9340     4.0130     3.2379 
   H  23    2.1114     5.7166     1.5200     4.6403     3.8121     2.9083 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    1.7320     3.0000     2.6457     0.0000 
   C  11    2.0000     3.6055     3.0000     1.0000     0.0000 
   C  12    3.6056     2.0000     3.0000     4.3589     5.1962     0.0000 
   C  13    4.5826     3.0000     4.0000     5.1962     6.0828     1.0000 
   H  14    2.2901     2.2901     2.6200     1.8397     2.8292     2.8292 
   H  15    0.6200     2.2900     1.4158     1.8396     1.7732     4.2100 
   H  16    2.2901     0.6200     1.4158     3.6200     4.2100     1.7733 
   H  17    1.4158     1.4157     0.6200     3.1407     3.3533     3.3533 
   H  18    1.4956     3.1879     2.4825     1.1766     0.6200     4.9156 
   H  19    2.3716     4.0601     3.3533     1.6199     0.6200     5.7415 
   H  20    2.5558     4.0750     3.5505     1.1766     0.6200     5.5322 
   H  21    4.5067     3.0634     4.0478     4.9156     5.8449     1.1766 
   H  22    5.1927     3.6200     4.6200     5.7415     6.6486     1.6199 
   H  23    4.7390     3.0634     4.0477     5.5322     6.3723     1.1766 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.5191     0.0000 
   H  15    5.1927     2.8059     0.0000 
   H  16    2.7431     2.8059     2.8059     0.0000 
   H  17    4.3433     3.2400     1.6200     1.6199     0.0000 
   H  18    5.8449     2.8250     1.1752     3.7712     2.7824     0.0000 
   H  19    6.6486     3.4457     2.0000     4.6468     3.6200     0.8768 
   H  20    6.3723     2.9659     2.3825     4.6900     3.9390     1.2399 
   H  21    0.6200     3.1552     5.1259     2.9283     4.4626     5.6652 
   H  22    0.6200     4.0130     5.8049     3.3533     4.9591     6.4317 
   H  23    0.6200     3.9474     5.3312     2.6913     4.3107     6.0828 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    6.4317     6.0828     0.0000 
   H  22    7.2234     6.9145     0.8768     0.0000 
   H  23    6.9145     6.7067     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4260043301
   O   2   -0.2923543015
   O   3   -0.2507343147
   C   4    0.0205824172
   C   5   -0.0087629317
   C   6    0.1322815528
   C   7   -0.0510485349
   C   8   -0.0191875896
   C   9   -0.0576229613
   C  10    0.1602272961
   C  11   -0.0014084124
   C  12    0.3091963263
   C  13    0.0336430643
   H  14    0.0661198714
   H  15    0.0624524141
   H  16    0.0654212250
   H  17    0.0618900518
   H  18    0.0309315271
   H  19    0.0309315271
   H  20    0.0309315271
   H  21    0.0341715253
   H  22    0.0341715253
   H  23    0.0341715253


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


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