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1,1,1-triethoxyethane
1,1,1-triethoxyethane ID: AN-23948
CAS:78-39-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(OCC)(OCC)C)CC	66221
FORMULA: C8H18O3
MASS: 162.2267
EXACT MASS: 162.1255944
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    1.4142     1.4142     0.0000 
   C   4    1.0000     1.0001     1.0000     0.0000 
   C   5    1.4142     1.4143     2.0000     1.0000     0.0000 
   C   6    2.6458     1.0000     1.5060     1.7321     2.3942     0.0000 
   C   7    1.0000     2.6458     2.3941     1.7320     1.5059     3.4641 
   C   8    1.5059     2.3941     1.0000     1.7320     2.6457     2.4495 
   C   9    1.7321     3.6056     3.1196     2.6458     2.5036     4.3590 
   C  10    3.6055     1.7320     2.5036     2.6458     3.1196     1.0000 
   C  11    2.5035     3.1196     1.7320     2.6457     3.6055     2.8754 
   H  12    1.9038     1.0698     2.0938     1.1766     0.6201     2.0631 
   H  13    1.9038     1.9039     2.6200     1.6200     0.6201     2.9036 
   H  14    1.0697     1.9038     2.0938     1.1766     0.6200     2.8243 
   H  15    0.9207     2.2716     1.0812     1.4155     2.1996     2.5786 
   H  16    1.6768     2.9527     1.5968     2.1829     2.9967     3.0676 
   H  17    1.0813     2.1997     2.2716     1.4156     0.9207     3.1022 
   H  18    1.5968     2.9968     2.9527     2.1829     1.6768     3.8918 
   H  19    2.1996     1.0812     0.9207     1.4155     2.2715     0.6200 
   H  20    2.9967     1.5967     1.6768     2.1829     2.9526     0.6199 
   H  21    2.1115     3.8025     3.5257     2.9083     2.5468     4.6403 
   H  22    2.2901     4.2101     3.6354     3.2380     3.1229     4.9340 
   H  23    1.5201     3.5087     2.7933     2.5121     2.6112     4.1518 
   H  24    3.8024     2.1114     2.5468     2.9083     3.5257     1.1766 
   H  25    4.2100     2.2900     3.1229     3.2380     3.6354     1.6199 
   H  26    3.5087     1.5200     2.6113     2.5121     2.7933     1.1766 
   H  27    2.5467     3.5256     2.1114     2.9082     3.8023     3.4038 
   H  28    3.1229     3.6354     2.2901     3.2380     4.2100     3.2678 
   H  29    2.6112     2.7932     1.5200     2.5120     3.5086     2.3913 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4494     0.0000 
   C   9    1.0001     2.8754     0.0000 
   C  10    4.3589     3.4252     5.2915     0.0000 
   C  11    3.4251     1.0000     3.7416     3.7416     0.0000 
   H  12    2.1242     2.9082     3.1229     2.6488     3.8023     0.0000 
   H  13    1.6788     3.2380     2.6113     3.5257     4.2100     0.8769 
   H  14    0.8901     2.5120     1.8848     3.6354     3.5085     1.2400 
   H  15    1.8326     0.6199     2.2809     3.5784     1.5967     2.5612 
   H  16    2.4738     0.6200     2.6771     4.0452     1.0812     3.3460 
   H  17    0.6200     2.5786     1.5968     3.9317     3.5784     1.5394 
   H  18    0.6201     3.0676     1.0813     4.7288     4.0452     2.2781 
   H  19    3.1021     1.8326     3.9317     1.5968     2.2808     2.0991 
   H  20    3.8917     2.4738     4.7288     1.0812     2.6770     2.6662 
   H  21    1.1767     3.4039     0.6201     5.5256     4.3079     3.1577 
   H  22    1.6200     3.2678     0.6200     5.8809     4.0509     3.7424 
   H  23    1.1766     2.3914     0.6200     5.1222     3.1954     3.2098 
   H  24    4.6402     3.3661     5.5256     0.6200     3.5154     3.1168 
   H  25    4.9339     4.0361     5.8809     0.6200     4.3079     3.1195 
   H  26    4.1517     3.5920     5.1222     0.6201     4.0510     2.2554 
   H  27    3.3660     1.1766     3.5154     4.3079     0.6200     4.0847 
   H  28    4.0361     1.6200     4.3079     4.0510     0.6201     4.3798 
   H  29    3.5920     1.1766     4.0510     3.1953     0.6201     3.6055 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8769     0.0000 
   H  15    2.7569     1.9713     0.0000 
   H  16    3.5495     2.7448     0.7971     0.0000 
   H  17    1.0655     0.3075     2.0020     2.7434     0.0000 
   H  18    1.6141     1.0967     2.4519     3.0871     0.7971     0.0000 
   H  19    2.8498     2.5849     2.0019     2.4519     2.8311     3.5920 
   H  20    3.4891     3.3310     2.7433     3.0871     3.5920     4.3658 
   H  21    2.5036     1.9418     2.7926     3.2587     1.6344     0.8924 
   H  22    3.2098     2.5036     2.7111     2.9699     2.2128     1.6310 
   H  23    2.8527     2.0255     1.8373     2.1175     1.7880     1.5201 
   H  24    3.9872     3.9893     3.6230     3.9785     4.2724     5.0646 
   H  25    3.9893     4.1796     4.1983     4.6560     4.4810     5.2762 
   H  26    3.1196     3.3596     3.6405     4.2033     3.6649     4.4543 
   H  27    4.3798     3.6055     1.6343     0.8923     3.6230     3.9785 
   H  28    4.8185     4.1273     2.2128     1.6309     4.1984     4.6561 
   H  29    4.1273     3.5199     1.7880     1.5201     3.6405     4.2033 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    4.2724     5.0646     0.0000 
   H  22    4.4810     5.2763     0.8769     0.0000 
   H  23    3.6649     4.4543     1.2400     0.8768     0.0000 
   H  24    1.6344     0.8924     5.8167     6.0924     5.2915     0.0000 
   H  25    2.2128     1.6309     6.0923     6.4759     5.7290     0.8768 
   H  26    1.7880     1.5201     5.2915     5.7290     5.0242     1.2400 
   H  27    2.7925     3.2585     4.1130     3.7416     2.9273     4.1129 
   H  28    2.7111     2.9699     4.8873     4.5792     3.7417     3.7417 
   H  29    1.8372     2.1174     4.5792     4.4261     3.5527     2.9272 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    4.8872     4.5792     0.0000 
   H  28    4.5792     4.4261     0.8768     0.0000 
   H  29    3.7416     3.5526     1.2400     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.3269698399
   O   2   -0.3269698399
   O   3   -0.3269698399
   C   4    0.2824067980
   C   5    0.0175215314
   C   6    0.0503758189
   C   7    0.0503758189
   C   8    0.0503758189
   C   9   -0.0413805271
   C  10   -0.0413805271
   C  11   -0.0413805271
   H  12    0.0307230813
   H  13    0.0307230813
   H  14    0.0307230813
   H  15    0.0558762867
   H  16    0.0558762867
   H  17    0.0558762867
   H  18    0.0558762867
   H  19    0.0558762867
   H  20    0.0558762867
   H  21    0.0251742612
   H  22    0.0251742612
   H  23    0.0251742612
   H  24    0.0251742612
   H  25    0.0251742612
   H  26    0.0251742612
   H  27    0.0251742612
   H  28    0.0251742612
   H  29    0.0251742612


BOND ANGLES
   4    1    7   C3   O3   C3    119.999
   4    2    6   C3   O3   C3    120.001
   4    3    8   C3   O3   C3    119.999
   1    4    2   O3   C3   O3    179.974
   1    4    3   O3   C3   O3     90.000
   1    4    5   O3   C3   C3     90.000
   2    4    3   O3   C3   O3     89.997
   2    4    5   O3   C3   C3     90.003
   3    4    5   O3   C3   C3    179.974
   4    5   12   C3   C3   HC     89.996
   4    5   13   C3   C3   HC    179.974
   4    5   14   C3   C3   HC     89.999
  12    5   13   HC   C3   HC     90.000
  12    5   14   HC   C3   HC    179.974
  13    5   14   HC   C3   HC     90.005
   2    6   10   O3   C3   C3    119.999
   2    6   19   O3   C3   HC     79.993
   2    6   20   O3   C3   HC    160.002
  10    6   19   C3   C3   HC    160.009
  10    6   20   C3   C3   HC     80.000
  19    6   20   HC   C3   HC     80.009
   1    7    9   O3   C3   C3    120.001
   1    7   17   O3   C3   HC     80.006
   1    7   18   O3   C3   HC    160.003
   9    7   17   C3   C3   HC    159.993
   9    7   18   C3   C3   HC     79.996
  17    7   18   HC   C3   HC     79.997
   3    8   11   O3   C3   C3    119.999
   3    8   15   O3   C3   HC     80.000
   3    8   16   O3   C3   HC    160.009
  11    8   15   C3   C3   HC    160.002
  11    8   16   C3   C3   HC     79.993
  15    8   16   HC   C3   HC     80.009
   7    9   21   C3   C3   HC     89.999
   7    9   22   C3   C3   HC    179.974
   7    9   23   C3   C3   HC     89.996
  21    9   22   HC   C3   HC     90.005
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     90.000
   6   10   24   C3   C3   HC     90.001
   6   10   25   C3   C3   HC    179.974
   6   10   26   C3   C3   HC     90.004
  24   10   25   HC   C3   HC     90.000
  24   10   26   HC   C3   HC    179.974
  25   10   26   HC   C3   HC     89.995
   8   11   27   C3   C3   HC     90.001
   8   11   28   C3   C3   HC    179.974
   8   11   29   C3   C3   HC     90.004
  27   11   28   HC   C3   HC     89.995
  27   11   29   HC   C3   HC    179.974
  28   11   29   HC   C3   HC     90.000


TORSION ANGLES
   7    1    4    2    179.974
   7    1    4    3    179.974
   7    1    4    5      0.026
   4    1    7    9    179.974
   4    1    7   17      0.026
   4    1    7   18      0.026
   6    2    4    1      0.026
   6    2    4    3      0.026
   6    2    4    5    179.974
   4    2    6   10    179.974
   4    2    6   19      0.026
   4    2    6   20      0.026
   8    3    4    1      0.026
   8    3    4    2    179.974
   8    3    4    5    180.000
   4    3    8   11    179.974
   4    3    8   15      0.026
   4    3    8   16      0.026
   1    4    5   12    179.974
   1    4    5   13    179.974
   1    4    5   14      0.026
   2    4    5   12      0.026
   2    4    5   13      0.026
   2    4    5   14    179.974
   3    4    5   12    180.000
   3    4    5   13    180.000
   3    4    5   14    180.000
   2    6   10   24    179.974
   2    6   10   25      0.026
   2    6   10   26      0.026
  19    6   10   24      0.026
  19    6   10   25    179.974
  19    6   10   26    179.974
  20    6   10   24      0.026
  20    6   10   25    179.974
  20    6   10   26    179.974
   1    7    9   21    179.974
   1    7    9   22      0.026
   1    7    9   23      0.026
  17    7    9   21      0.026
  17    7    9   22    179.974
  17    7    9   23    179.974
  18    7    9   21      0.026
  18    7    9   22    179.974
  18    7    9   23    179.974
   3    8   11   27    179.974
   3    8   11   28    179.974
   3    8   11   29      0.026
  15    8   11   27      0.026
  15    8   11   28      0.026
  15    8   11   29    179.974
  16    8   11   27      0.026
  16    8   11   28      0.026
  16    8   11   29    179.974