Sign In Join Free

Products Information

Aluminium tri-sec-butoxide
Aluminium tri-sec-butoxide ID: API-45472
CAS:2269-22-9
Supplier:APIchem

Get a quote


SMILES:[AlH3+3].[O-]C(CC)C.[O-]C(CC)C.[O-]C(CC)C	ChemMol.com
FORMULA: C12H30AlO3
MASS: 249.3463
EXACT MASS: 249.2010334
INTERATOMIC DISTANCES

             Al   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Al   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0001     1.7321     0.0000 
   O   4    1.0000     1.7320     1.7321     0.0000 
   C   5    1.7320     1.0000     2.6458     2.0000     0.0000 
   C   6    1.7321     2.0000     1.0000     2.6458     3.0000     0.0000 
   C   7    1.7321     2.6458     2.0000     1.0001     3.0000     3.0000 
   C   8    2.6458     1.7321     3.4642     3.0000     1.0001     3.6056 
   C   9    2.6458     3.0000     1.7320     3.4641     4.0000     1.0000 
   C  10    2.6458     3.4641     3.0000     1.7321     3.6056     4.0000 
   C  11    2.0000     3.0000     1.7320     1.7321     3.6055     2.6457 
   C  12    2.0000     1.7320     1.7321     3.0000     2.6457     1.0001 
   C  13    2.0000     1.7320     3.0000     1.7320     1.0000     3.6056 
   C  14    3.4641     2.6458     4.3590     3.6055     1.7321     4.5826 
   C  15    3.0000     3.6055     2.0000     3.6056     4.5826     1.7320 
   C  16    3.4641     4.3589     3.6055     2.6458     4.5826     4.5826 
   H  17    1.2347     0.8743     2.2146     1.3800     0.6200     2.7431 
   H  18    1.2347     1.3800     0.8743     2.2146     2.3800     0.6201 
   H  19    1.2347     2.2146     1.3800     0.8744     2.7431     2.3800 
   H  20    3.1512     3.8917     3.5889     2.1829     3.8981     4.5875 
   H  21    2.4059     3.1021     2.9561     1.4155     3.1102     3.9399 
   H  22    2.8114     2.9561     2.0296     3.7221     3.9399     1.0812 
   H  23    3.2657     3.5889     2.3451     4.0762     4.5875     1.5967 
   H  24    3.1512     2.1829     3.8918     3.5889     1.5968     3.8982 
   H  25    2.4059     1.4156     3.1022     2.9561     1.0813     3.1102 
   H  26    1.4956     2.4825     1.1121     1.5201     3.1879     2.0403 
   H  27    2.3716     3.3533     1.8396     2.2901     4.0601     2.6008 
   H  28    2.5558     3.5505     2.3520     2.1115     4.0750     3.2566 
   H  29    1.4956     1.1121     1.5201     2.4825     2.0403     1.1767 
   H  30    2.3716     1.8397     2.2901     3.3533     2.6008     1.6200 
   H  31    2.5558     2.3520     2.1114     3.5505     3.2566     1.1766 
   H  32    1.4955     1.5200     2.4825     1.1120     1.1766     3.1879 
   H  33    2.3715     2.2901     3.3533     1.8396     1.6200     4.0601 
   H  34    2.5558     2.1114     3.5505     2.3520     1.1766     4.0751 
   H  35    3.1995     2.5121     4.1518     3.1879     1.5201     4.5068 
   H  36    4.0130     3.2380     4.9340     4.0601     2.2901     5.1928 
   H  37    3.8121     2.9083     4.6403     4.0750     2.1115     4.7391 
   H  38    3.5505     4.0750     2.5557     4.2047     5.0675     2.1114 
   H  39    3.3533     4.0601     2.3715     3.8242     5.0104     2.2900 
   H  40    2.4825     3.1879     1.4955     3.0148     4.1339     1.5200 
   H  41    3.1995     4.1517     3.1879     2.5121     4.5067     4.1339 
   H  42    4.0130     4.9340     4.0601     3.2380     5.1927     5.0104 
   H  43    3.8121     4.6403     4.0750     2.9083     4.7390     5.0675 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.0001     0.0000 
   C   9    3.6055     4.5826     0.0000 
   C  10    1.0000     4.5827     4.5826     0.0000 
   C  11    1.0000     4.5826     3.0000     1.7320     0.0000 
   C  12    3.6056     3.0000     1.7321     4.5826     3.4641     0.0000 
   C  13    2.6458     1.7321     4.5826     3.0000     3.4641     3.4641 
   C  14    4.5826     1.0000     5.5678     5.0001     5.2915     4.0000 
   C  15    3.4641     5.2915     1.0000     4.3589     2.6457     2.6458 
   C  16    1.7320     5.5678     5.0000     1.0000     2.0000     5.2915 
   H  17    2.3801     1.6200     3.7289     3.0074     3.0074     2.6008 
   H  18    2.7431     3.0074     1.6200     3.7289     2.6009     0.8743 
   H  19    0.6200     3.7290     3.0074     1.6200     0.8743     3.0074 
   H  20    1.5967     4.8385     5.1957     0.6200     2.3451     5.1245 
   H  21    1.0812     4.0631     4.6339     0.6200     2.0295     4.3997 
   H  22    4.0024     4.3998     0.6201     4.9969     3.4978     1.4156 
   H  23    4.1713     5.1246     0.6200     5.1332     3.4978     2.1829 
   H  24    4.5876     0.6200     4.8385     5.1958     5.1246     3.1671 
   H  25    3.9400     0.6201     4.0630     4.6340     4.3998     2.4266 
   H  26    1.1766     4.1340     2.4825     2.1114     0.6200     2.8442 
   H  27    1.6199     5.0105     2.7431     2.2900     0.6200     3.5192 
   H  28    1.1766     5.0676     3.5505     1.5200     0.6200     4.0841 
   H  29    3.1880     2.4825     2.1115     4.1339     3.1995     0.6200 
   H  30    4.0601     2.7431     2.2901     5.0104     4.0130     0.6200 
   H  31    4.0750     3.5505     1.5201     5.0675     3.8121     0.6200 
   H  32    2.0403     2.1115     4.1339     2.4825     2.8441     3.1995 
   H  33    2.6009     2.2901     5.0104     2.7431     3.5191     4.0130 
   H  34    3.2567     1.5201     5.0675     3.5505     4.0841     3.8121 
   H  35    4.1340     1.1766     5.5055     4.4739     4.9081     4.0477 
   H  36    5.0105     1.6199     6.1810     5.3371     5.7745     4.6200 
   H  37    5.0676     1.1766     5.6973     5.5456     5.7167     4.0478 
   H  38    4.0840     5.7167     1.1766     4.9753     3.2566     2.9083 
   H  39    3.5191     5.7745     1.6199     4.3317     2.6008     3.2380 
   H  40    2.8441     4.9081     1.1766     3.7437     2.0403     2.5121 
   H  41    1.5200     5.5056     4.4739     1.1766     1.4956     4.9081 
   H  42    2.2900     6.1810     5.3371     1.6199     2.3716     5.7745 
   H  43    2.1114     5.6972     5.5456     1.1766     2.5558     5.7166 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    5.0000     6.2450     0.0000 
   C  16    4.0000     6.0000     4.5826     0.0000 
   H  17    0.8743     2.2901     4.2029     3.9755     0.0000 
   H  18    3.0074     3.9755     2.2901     4.4187     2.1385     0.0000 
   H  19    2.6009     4.4187     2.9435     2.2901     2.1386     2.1385 
   H  20    3.1671     5.1440     4.9779     1.0813     3.3326     4.2849 
   H  21    2.4267     4.4225     4.5429     1.5968     2.5378     3.5831 
   H  22    4.6339     5.3984     1.5968     5.4895     3.7617     1.6310 
   H  23    5.1957     6.1177     1.0813     5.4895     4.3378     2.2128 
   H  24    2.3452     1.0813     5.6193     6.1775     2.2128     3.3326 
   H  25    2.0296     1.5968     4.8262     5.5909     1.6310     2.5377 
   H  26    3.1995     4.9081     2.2884     2.5558     2.6217     1.9818 
   H  27    4.0130     5.7745     2.2146     2.3716     3.4849     2.7014 
   H  28    3.8121     5.7167     3.0874     1.4956     3.4619     3.2203 
   H  29    2.8441     3.4769     2.9083     4.9081     1.9817     0.6950 
   H  30    3.5191     3.7289     3.2380     5.7745     2.7014     1.4158 
   H  31    4.0840     4.5475     2.5121     5.7166     3.2203     1.3470 
   H  32    0.6200     2.5559     4.4738     3.4769     0.6950     2.6216 
   H  33    0.6200     2.3716     5.3371     3.7289     1.4158     3.4849 
   H  34    0.6200     1.4956     5.5456     4.5475     1.3470     3.4618 
   H  35    1.4956     0.6200     6.1022     5.4719     1.9721     3.8878 
   H  36    2.3716     0.6200     6.8428     6.3328     2.8059     4.5826 
   H  37    2.5558     0.6200     6.4446     6.5443     2.7145     4.1549 
   H  38    5.5456     6.6898     0.6200     5.1724     4.7270     2.7145 
   H  39    5.3370     6.7055     0.6200     4.4186     4.5826     2.8059 
   H  40    4.4738     5.8323     0.6200     4.0019     3.7086     1.9721 
   H  41    4.0478     6.0320     4.0019     0.6200     3.8878     4.0348 
   H  42    4.6200     6.6200     4.8212     0.6200     4.5826     4.9003 
   H  43    4.0477     6.0320     5.1724     0.6200     4.1548     4.8516 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.2128     0.0000 
   H  21    1.6309     0.7971     0.0000 
   H  22    3.3874     5.5990     4.9852     0.0000 
   H  23    3.5854     5.7504     5.2160     0.7971     0.0000 
   H  24    4.2850     5.4581     4.6813     4.5826     5.3421     0.0000 
   H  25    3.5831     4.9605     4.1672     3.8382     4.5826     0.7971 
   H  26    0.6949     2.7298     2.2545     2.9394     3.0223     4.6468 
   H  27    1.4157     2.8867     2.6367     3.3004     3.1680     5.5226 
   H  28    1.3470     2.0775     1.9808     4.0740     4.0129     5.6301 
   H  29    2.6217     4.6468     3.8967     1.9300     2.6421     2.7306 
   H  30    3.4849     5.5225     4.7686     1.8777     2.6726     2.7986 
   H  31    3.4619     5.6300     4.9295     1.0254     1.8217     3.6569 
   H  32    1.9817     2.7306     1.9516     4.2492     4.7529     2.7299 
   H  33    2.7014     2.7986     2.1323     5.1153     5.6293     2.8867 
   H  34    3.2203     3.6569     2.9559     5.0654     5.6718     2.0775 
   H  35    4.0348     4.5806     3.8817     5.4046     6.0827     1.5201 
   H  36    4.9004     5.4181     4.7385     6.0177     6.7344     1.6310 
   H  37    4.8517     5.7192     4.9818     5.4629     6.2146     0.8924 
   H  38    3.5606     5.5938     5.1628     1.6344     0.8924     5.9994 
   H  39    3.0713     4.9407     4.5961     2.2128     1.6310     6.1354 
   H  40    2.3279     4.3633     3.9230     1.7880     1.5201     5.2847 
   H  41    1.9721     1.5201     1.7880     4.9887     4.9389     6.0999 
   H  42    2.8059     1.6309     2.2128     5.8602     5.7867     6.7888 
   H  43    2.7145     0.8924     1.6343     6.0126     6.0535     6.3152 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.8967     0.0000 
   H  27    4.7686     0.8768     0.0000 
   H  28    4.9296     1.2399     0.8768     0.0000 
   H  29    1.9515     2.5904     3.3596     3.8121     0.0000 
   H  30    2.1322     3.3953     4.1077     4.6314     0.8768     0.0000 
   H  31    2.9559     3.1995     3.7750     4.4267     1.2399     0.8768 
   H  32    2.2546     2.5904     3.3952     3.1995     2.5904     3.3596 
   H  33    2.6368     3.3596     4.1077     3.7750     3.3952     4.1077 
   H  34    1.9809     3.8121     4.6314     4.4268     3.1995     3.7750 
   H  35    1.7880     4.5768     5.4253     5.2915     3.4769     3.8671 
   H  36    2.2128     5.4253     6.2815     6.1664     4.0948     4.3433 
   H  37    1.6344     5.2915     6.1664     6.1749     3.5858     3.6910 
   H  38    5.2168     2.9083     2.8008     3.6772     3.2689     3.4558 
   H  39    5.3388     2.3805     2.0699     2.9378     3.4558     3.8389 
   H  40    4.4876     1.6685     1.6532     2.5121     2.6458     3.1297 
   H  41    5.4600     2.0939     1.7876     0.9262     4.5768     5.4253 
   H  42    6.1910     2.9702     2.6200     1.7876     5.4253     6.2815 
   H  43    5.7856     3.0738     2.9702     2.0939     5.2915     6.1664 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.8121     0.0000 
   H  33    4.6314     0.8768     0.0000 
   H  34    4.4267     1.2400     0.8768     0.0000 
   H  35    4.6312     2.0940     1.7876     0.9262     0.0000 
   H  36    5.1662     2.9703     2.6200     1.7875     0.8768     0.0000 
   H  37    4.5475     3.0739     2.9703     2.0939     1.2399     0.8768 
   H  38    2.6458     5.0383     5.9079     6.0738     6.5859     7.2968 
   H  39    3.1297     4.7784     5.6199     5.9079     6.5219     7.2919 
   H  40    2.5278     3.9261     4.7785     5.0383     5.6451     6.4167 
   H  41    5.2915     3.4769     3.8671     4.6313     5.5417     6.4152 
   H  42    6.1664     4.0948     4.3433     5.1662     6.0910     6.9507 
   H  43    6.1748     3.5857     3.6909     4.5475     5.4719     6.3105 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.8485     0.0000 
   H  39    6.9399     0.8768     0.0000 
   H  40    6.0772     1.2399     0.8768     0.0000 
   H  41    6.5443     4.5826     3.8131     3.4350     0.0000 
   H  42    7.1636     5.3850     4.5826     4.2731     0.8768     0.0000 
   H  43    6.6028     5.7685     5.0277     4.5826     1.2399     0.8768 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
  Al   1    0.0000000000
   O   2   -0.8535648164
   O   3   -0.8535648164
   O   4   -0.8535648164
   C   5   -0.1299564532
   C   6   -0.1299564532
   C   7   -0.1299564532
   C   8   -0.0685560095
   C   9   -0.0685560095
   C  10   -0.0685560095
   C  11   -0.0777226085
   C  12   -0.0777226085
   C  13   -0.0777226085
   C  14   -0.0662455442
   C  15   -0.0662455442
   C  16   -0.0662455442
   H  17    0.0108197534
   H  18    0.0108197534
   H  19    0.0108197534
   H  20    0.0252450843
   H  21    0.0252450843
   H  22    0.0252450843
   H  23    0.0252450843
   H  24    0.0252450843
   H  25    0.0252450843
   H  26    0.0219651725
   H  27    0.0219651725
   H  28    0.0219651725
   H  29    0.0219651725
   H  30    0.0219651725
   H  31    0.0219651725
   H  32    0.0219651725
   H  33    0.0219651725
   H  34    0.0219651725
   H  35    0.0229466641
   H  36    0.0229466641
   H  37    0.0229466641
   H  38    0.0229466641
   H  39    0.0229466641
   H  40    0.0229466641
   H  41    0.0229466641
   H  42    0.0229466641
   H  43    0.0229466641


BOND ANGLES
   2    5    8   O-   C3   C3    120.001
   2    5   13   O-   C3   C3    120.001
   2    5   17   O-   C3   HC     60.002
   8    5   13   C3   C3   C3    119.998
   8    5   17   C3   C3   HC    179.974
  13    5   17   C3   C3   HC     59.998
   3    6    9   O-   C3   C3    120.001
   3    6   12   O-   C3   C3    119.998
   3    6   18   O-   C3   HC     60.003
   9    6   12   C3   C3   C3    120.001
   9    6   18   C3   C3   HC    179.974
  12    6   18   C3   C3   HC     59.995
   4    7   10   O-   C3   C3    119.998
   4    7   11   O-   C3   C3    120.001
   4    7   19   O-   C3   HC     60.002
  10    7   11   C3   C3   C3    120.001
  10    7   19   C3   C3   HC    179.974
  11    7   19   C3   C3   HC     59.999
   5    8   14   C3   C3   C3    120.001
   5    8   24   C3   C3   HC    159.993
   5    8   25   C3   C3   HC     79.996
  14    8   24   C3   C3   HC     80.006
  14    8   25   C3   C3   HC    160.003
  24    8   25   HC   C3   HC     79.997
   6    9   15   C3   C3   C3    119.999
   6    9   22   C3   C3   HC     79.999
   6    9   23   C3   C3   HC    159.996
  15    9   22   C3   C3   HC    160.003
  15    9   23   C3   C3   HC     80.006
  22    9   23   HC   C3   HC     79.997
   7   10   16   C3   C3   C3    120.001
   7   10   20   C3   C3   HC    159.996
   7   10   21   C3   C3   HC     79.997
  16   10   20   C3   C3   HC     80.004
  16   10   21   C3   C3   HC    160.002
  20   10   21   HC   C3   HC     79.999
   7   11   26   C3   C3   HC     89.999
   7   11   27   C3   C3   HC    179.974
   7   11   28   C3   C3   HC     90.001
  26   11   27   HC   C3   HC     90.000
  26   11   28   HC   C3   HC    179.974
  27   11   28   HC   C3   HC     90.000
   6   12   29   C3   C3   HC     90.004
   6   12   30   C3   C3   HC    179.974
   6   12   31   C3   C3   HC     89.996
  29   12   30   HC   C3   HC     90.000
  29   12   31   HC   C3   HC    179.974
  30   12   31   HC   C3   HC     90.000
   5   13   32   C3   C3   HC     90.000
   5   13   33   C3   C3   HC    179.974
   5   13   34   C3   C3   HC     90.000
  32   13   33   HC   C3   HC     90.000
  32   13   34   HC   C3   HC    179.974
  33   13   34   HC   C3   HC     90.000
   8   14   35   C3   C3   HC     89.999
   8   14   36   C3   C3   HC    179.974
   8   14   37   C3   C3   HC     90.001
  35   14   36   HC   C3   HC     90.000
  35   14   37   HC   C3   HC    179.974
  36   14   37   HC   C3   HC     90.000
   9   15   38   C3   C3   HC     90.001
   9   15   39   C3   C3   HC    179.974
   9   15   40   C3   C3   HC     89.999
  38   15   39   HC   C3   HC     90.000
  38   15   40   HC   C3   HC    179.974
  39   15   40   HC   C3   HC     90.000
  10   16   41   C3   C3   HC     90.001
  10   16   42   C3   C3   HC    179.974
  10   16   43   C3   C3   HC     89.999
  41   16   42   HC   C3   HC     90.000
  41   16   43   HC   C3   HC    179.974
  42   16   43   HC   C3   HC     90.000


TORSION ANGLES
   2    5    8   14    179.974
   2    5    8   24      0.026
   2    5    8   25      0.026
  13    5    8   14      0.026
  13    5    8   24    179.974
  13    5    8   25    179.974
  17    5    8   14      0.026
  17    5    8   24    179.974
  17    5    8   25    179.974
   2    5   13   32      0.026
   2    5   13   33    180.000
   2    5   13   34    179.974
   8    5   13   32    179.974
   8    5   13   33    180.000
   8    5   13   34      0.026
  17    5   13   32      0.026
  17    5   13   33    180.000
  17    5   13   34    179.974
   3    6    9   15      0.026
   3    6    9   22    179.974
   3    6    9   23    179.974
  12    6    9   15    179.974
  12    6    9   22      0.026
  12    6    9   23      0.026
  18    6    9   15    179.974
  18    6    9   22      0.026
  18    6    9   23      0.026
   3    6   12   29      0.026
   3    6   12   30    179.974
   3    6   12   31    179.974
   9    6   12   29    179.974
   9    6   12   30      0.026
   9    6   12   31      0.026
  18    6   12   29      0.026
  18    6   12   30    179.974
  18    6   12   31    179.974
   4    7   10   16    179.974
   4    7   10   20      0.026
   4    7   10   21      0.026
  11    7   10   16      0.026
  11    7   10   20    179.974
  11    7   10   21    179.974
  19    7   10   16    180.000
  19    7   10   20    180.000
  19    7   10   21    180.000
   4    7   11   26      0.026
   4    7   11   27      0.026
   4    7   11   28    179.974
  10    7   11   26    179.974
  10    7   11   27    179.974
  10    7   11   28      0.026
  19    7   11   26      0.026
  19    7   11   27      0.026
  19    7   11   28    179.974
   5    8   14   35      0.026
   5    8   14   36      0.026
   5    8   14   37    179.974
  24    8   14   35    179.974
  24    8   14   36    179.974
  24    8   14   37      0.026
  25    8   14   35    179.974
  25    8   14   36    179.974
  25    8   14   37      0.026
   6    9   15   38    179.974
   6    9   15   39      0.026
   6    9   15   40      0.026
  22    9   15   38      0.026
  22    9   15   39    179.974
  22    9   15   40    179.974
  23    9   15   38      0.026
  23    9   15   39    179.974
  23    9   15   40    179.974
   7   10   16   41      0.026
   7   10   16   42    179.974
   7   10   16   43    179.974
  20   10   16   41    179.974
  20   10   16   42      0.026
  20   10   16   43      0.026
  21   10   16   41    179.974
  21   10   16   42      0.026
  21   10   16   43      0.026


CHIRAL ATOMS
  21   10   16   43      0.026
  21   10   16   43      0.026
  21   10   16   43      0.026