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Diethyl 2,6-dibromoheptanedioate
Diethyl 2,6-dibromoheptanedioate ID: API-42654
CAS:868-68-8
Supplier:APIchem

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SMILES:BrC(CCCC(Br)C(=O)OCC)C(=O)OCC	ChemMol.com
FORMULA: C11H18Br2O4
MASS: 374.0662
EXACT MASS: 371.9571831
INTERATOMIC DISTANCES

             Br   1     Br   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    3.4641     0.0000 
   O   3    2.0000     5.2915     0.0000 
   O   4    5.2915     2.0000     6.9283     0.0000 
   O   5    2.6457     5.0000     1.7321     6.2450     0.0000 
   O   6    5.0000     2.6457     6.2450     1.7321     5.1961     0.0000 
   C   7    2.0000     2.0000     3.4642     3.4641     3.0000     2.9999 
   C   8    3.0000     1.7320     4.3590     2.6458     3.6055     2.0000 
   C   9    1.7320     3.0000     2.6458     4.3590     2.0000     3.6055 
   C  10    3.6055     1.0000     5.1962     1.7321     4.5826     1.7320 
   C  11    1.0000     3.6055     1.7321     5.1962     1.7320     4.5826 
   C  12    1.7320     4.5826     1.0001     6.0828     1.0000     5.2915 
   C  13    4.5826     1.7320     6.0828     1.0001     5.2915     1.0000 
   C  14    6.2450     3.0000     7.8103     1.0000     7.0000     2.0000 
   C  15    3.0000     6.2450     1.0000     7.8103     2.0000     7.0000 
   C  16    3.6055     7.0000     1.7320     8.6603     3.0000     7.9372 
   C  17    7.0000     3.6055     8.6603     1.7320     7.9372     3.0000 
   H  18    1.4332     2.1944     3.1022     3.8918     2.9560     3.5888 
   H  19    2.1944     1.4332     3.8918     3.1022     3.5888     2.9560 
   H  20    3.5888     2.0295     4.8282     2.4060     3.8981     1.4332 
   H  21    2.9560     2.3451     4.0507     3.1513     3.1101     2.1944 
   H  22    2.3451     2.9560     3.1513     4.0507     2.1944     3.1101 
   H  23    2.0295     3.5888     2.4060     4.8282     1.4332     3.8981 
   H  24    4.2394     0.9341     5.9475     1.0829     5.4196     1.9294 
   H  25    0.9341     2.7879     2.5045     4.4803     2.5045     4.0771 
   H  26    2.9560     5.9980     1.0812     7.4597     1.4332     6.5507 
   H  27    3.5888     6.7558     1.5967     8.2506     2.1944     7.3455 
   H  28    6.7558     3.5888     8.2506     1.5967     7.3455     2.1944 
   H  29    5.9981     2.9561     7.4598     1.0812     6.5508     1.4333 
   H  30    4.0750     7.3996     2.1114     8.9864     3.0634     8.1612 
   H  31    4.0601     7.4969     2.2900     9.2024     3.6200     8.5255 
   H  32    3.1879     6.6344     1.5200     8.3675     3.0634     7.7564 
   H  33    6.6344     3.1879     8.3675     1.5200     7.7564     3.0634 
   H  34    7.4969     4.0601     9.2024     2.2900     8.5255     3.6200 
   H  35    7.3996     4.0750     8.9864     2.1114     8.1612     3.0634 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    1.7320     1.0000     2.6458     0.0000 
   C  11    1.7321     2.6458     1.0000     3.4641     0.0000 
   C  12    2.6458     3.4641     1.7320     4.3589     1.0000     0.0000 
   C  13    2.6457     1.7320     3.4641     1.0000     4.3589     5.1961 
   C  14    4.3589     3.4641     5.1962     2.6458     6.0828     6.9282 
   C  15    4.3590     5.1962     3.4641     6.0828     2.6458     1.7321 
   C  16    5.1962     6.0828     4.3589     6.9282     3.4641     2.6458 
   C  17    5.1961     4.3589     6.0828     3.4641     6.9282     7.8102 
   H  18    0.6200     1.5968     1.0812     2.1829     1.4155     2.4059 
   H  19    0.6199     1.0812     1.5968     1.4155     2.1829     3.1512 
   H  20    1.5967     0.6199     2.1829     1.0812     3.1512     3.8917 
   H  21    1.0812     0.6200     1.4155     1.5968     2.4059     3.1021 
   H  22    1.0812     1.4155     0.6200     2.4059     1.5968     2.1829 
   H  23    1.5968     2.1829     0.6199     3.1512     1.0812     1.4155 
   H  24    2.5044     1.8500     3.4601     0.8500     4.2216     5.1500 
   H  25    1.0829     2.0791     0.9341     2.7609     0.8500     1.8500 
   H  26    4.0507     4.8210     3.1021     5.7469     2.4059     1.4155 
   H  27    4.8282     5.6148     3.8917     6.5338     3.1512     2.1829 
   H  28    4.8281     3.8917     5.6148     3.1512     6.5338     7.3421 
   H  29    4.0507     3.1022     4.8211     2.4060     5.7470     6.5469 
   H  30    5.5323     6.3723     4.6402     7.2581     3.8121     2.9083 
   H  31    5.7415     6.6486     4.9339     7.4715     4.0130     3.2380 
   H  32    4.9156     5.8449     4.1517     6.6399     3.1995     2.5121 
   H  33    4.9155     4.1517     5.8449     3.1995     6.6399     7.5557 
   H  34    5.7414     4.9339     6.6486     4.0130     7.4715     8.3704 
   H  35    5.5322     4.6402     6.3723     3.8121     7.2581     8.1043 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    6.9282     8.6603     0.0000 
   C  16    7.8102     9.5394     1.0000     0.0000 
   C  17    2.6458     1.0000     9.5394    10.3923     0.0000 
   H  18    3.1512     4.8282     4.0507     4.8210     5.6148     0.0000 
   H  19    2.4059     4.0507     4.8282     5.6148     4.8210     0.7971 
   H  20    1.4155     3.1022     5.6148     6.5338     4.0507     2.2063 
   H  21    2.1829     3.8918     4.8210     5.7469     4.8282     1.6887 
   H  22    3.1021     4.8210     3.8918     4.8282     5.7469     1.4514 
   H  23    3.8917     5.6148     3.1022     4.0507     6.5338     1.6887 
   H  24    0.9341     2.0791     6.8609     7.6761     2.7609     2.8671 
   H  25    3.7111     5.4058     3.4601     4.2216     6.2067     0.5995 
   H  26    6.5468     8.2753     0.6200     1.5968     9.1796     3.8189 
   H  27    7.3421     9.0712     0.6199     1.0812     9.9726     4.5664 
   H  28    2.1829     0.6199     9.0712     9.9726     1.0812     5.3282 
   H  29    1.4156     0.6199     8.2754     9.1797     1.5967     4.5665 
   H  30    8.1043     9.8364     1.1766     0.6200    10.7158     5.2069 
   H  31    8.3704    10.0957     1.6199     0.6200    10.9336     5.3370 
   H  32    7.5557     9.2744     1.1766     0.6200    10.0966     4.4880 
   H  33    2.5121     1.1766     9.2744    10.0966     0.6200     5.2851 
   H  34    3.2380     1.6199    10.0957    10.9336     0.6200     6.1338 
   H  35    2.9083     1.1766     9.8364    10.7158     0.6200     5.9908 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6887     0.0000 
   H  21    1.4514     0.7971     0.0000 
   H  22    1.6887     1.7320     0.9349     0.0000 
   H  23    2.2063     2.5291     1.7320     0.7971     0.0000 
   H  24    2.0702     1.8462     2.4418     3.2523     3.9866     0.0000 
   H  25    1.3954     2.6589     2.0252     1.4963     1.4254     3.4641 
   H  26    4.5664     5.1961     4.3990     3.4641     2.6670     6.5510 
   H  27    5.3282     5.9932     5.1961     4.2612     3.4641     7.3317 
   H  28    4.5664     3.4641     4.2612     5.1961     5.9932     2.6589 
   H  29    3.8190     2.6671     3.4642     4.3991     5.1962     2.0252 
   H  30    5.9908     6.7849     5.9896     5.0577     4.2642     8.0321 
   H  31    6.1338     7.1146     6.3322     5.4201     4.6496     8.2020 
   H  32    5.2851     6.3338     5.5630     4.6702     3.9245     7.3552 
   H  33    4.4880     3.9245     4.6702     5.5630     6.3338     2.4206 
   H  34    5.3370     4.6496     5.4201     6.3322     7.1146     3.2669 
   H  35    5.2069     4.2642     5.0577     5.9896     6.7849     3.1866 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.2523     0.0000 
   H  27    3.9866     0.7971     0.0000 
   H  28    5.8933     8.6602     9.4573     0.0000 
   H  29    5.1226     7.8632     8.6603     0.7970     0.0000 
   H  30    4.6116     1.6344     0.8924    10.2442     9.4480     0.0000 
   H  31    4.7385     2.2128     1.6309    10.5403     9.7497     0.8768 
   H  32    3.8918     1.7880     1.5200     9.7329     8.9465     1.2399 
   H  33    5.8832     8.9464     9.7329     1.5200     1.7879    10.4476 
   H  34    6.7300     9.7496    10.5403     1.6309     2.2127    11.2711 
   H  35    6.5729     9.4479    10.2442     0.8924     1.6343    11.0123 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33   10.6216     9.7723     0.0000 
   H  34   11.4661    10.6216     0.8768     0.0000 
   H  35   11.2711    10.4476     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0761838676
  Br   2   -0.0761838676
   O   3   -0.4641436774
   O   4   -0.4641436774
   O   5   -0.2495979439
   O   6   -0.2495979439
   C   7   -0.0500289316
   C   8   -0.0302357163
   C   9   -0.0302357163
   C  10    0.1116629393
   C  11    0.1116629393
   C  12    0.3207673059
   C  13    0.3207673059
   C  14    0.0896829659
   C  15    0.0896829659
   C  16   -0.0305879768
   C  17   -0.0305879768
   H  18    0.0266182366
   H  19    0.0266182366
   H  20    0.0281133212
   H  21    0.0281133212
   H  22    0.0281133212
   H  23    0.0281133212
   H  24    0.0532326936
   H  25    0.0532326936
   H  26    0.0694459902
   H  27    0.0694459902
   H  28    0.0694459902
   H  29    0.0694459902
   H  30    0.0262269613
   H  31    0.0262269613
   H  32    0.0262269613
   H  33    0.0262269613
   H  34    0.0262269613
   H  35    0.0262269613


BOND ANGLES
  12    3   15   C2   O3   C3    120.001
  13    4   14   C2   O3   C3    120.001
   8    7    9   C3   C3   C3    120.001
   8    7   18   C3   C3   HC    160.009
   8    7   19   C3   C3   HC     80.000
   9    7   18   C3   C3   HC     79.990
   9    7   19   C3   C3   HC    159.999
  18    7   19   HC   C3   HC     80.009
   7    8   10   C3   C3   C3    119.999
   7    8   20   C3   C3   HC    160.002
   7    8   21   C3   C3   HC     79.993
  10    8   20   C3   C3   HC     80.000
  10    8   21   C3   C3   HC    160.009
  20    8   21   HC   C3   HC     80.009
   7    9   11   C3   C3   C3    120.001
   7    9   22   C3   C3   HC     79.990
   7    9   23   C3   C3   HC    159.999
  11    9   22   C3   C3   HC    160.009
  11    9   23   C3   C3   HC     80.000
  22    9   23   HC   C3   HC     80.009
   2   10    8   Br   C3   C3    120.001
   2   10   13   Br   C3   C2    120.001
   2   10   24   Br   C3   HC     59.999
   8   10   13   C3   C3   C2    119.999
   8   10   24   C3   C3   HC    179.974
  13   10   24   C2   C3   HC     60.001
   1   11    9   Br   C3   C3    120.001
   1   11   12   Br   C3   C2    120.001
   1   11   25   Br   C3   HC     59.999
   9   11   12   C3   C3   C2    119.999
   9   11   25   C3   C3   HC     60.001
  12   11   25   C2   C3   HC    179.974
   3   12    5   O3   C2   O2    119.998
   3   12   11   O3   C2   C3    120.001
   5   12   11   O2   C2   C3    120.001
   4   13    6   O3   C2   O2    119.998
   4   13   10   O3   C2   C3    120.001
   6   13   10   O2   C2   C3    120.001
   4   14   17   O3   C3   C3    119.999
   4   14   28   O3   C3   HC    160.002
   4   14   29   O3   C3   HC     80.000
  17   14   28   C3   C3   HC     80.000
  17   14   29   C3   C3   HC    160.002
  28   14   29   HC   C3   HC     80.002
   3   15   16   O3   C3   C3    119.999
   3   15   26   O3   C3   HC     79.993
   3   15   27   O3   C3   HC    160.002
  16   15   26   C3   C3   HC    160.009
  16   15   27   C3   C3   HC     80.000
  26   15   27   HC   C3   HC     80.009
  15   16   30   C3   C3   HC     90.001
  15   16   31   C3   C3   HC    179.974
  15   16   32   C3   C3   HC     89.999
  30   16   31   HC   C3   HC     90.000
  30   16   32   HC   C3   HC    179.974
  31   16   32   HC   C3   HC     90.000
  14   17   33   C3   C3   HC     89.999
  14   17   34   C3   C3   HC    179.974
  14   17   35   C3   C3   HC     90.001
  33   17   34   HC   C3   HC     90.000
  33   17   35   HC   C3   HC    179.974
  34   17   35   HC   C3   HC     90.000


TORSION ANGLES
  15    3   12    5      0.026
  15    3   12   11    179.974
  12    3   15   16    179.974
  12    3   15   26      0.026
  12    3   15   27      0.026
  14    4   13    6      0.026
  14    4   13   10    179.974
  13    4   14   17    179.974
  13    4   14   28      0.026
  13    4   14   29      0.026
   9    7    8   10    179.974
   9    7    8   20      0.026
   9    7    8   21      0.026
  18    7    8   10      0.026
  18    7    8   20    179.974
  18    7    8   21    179.974
  19    7    8   10      0.026
  19    7    8   20    179.974
  19    7    8   21    179.974
   8    7    9   11    179.974
   8    7    9   22      0.026
   8    7    9   23      0.026
  18    7    9   11      0.026
  18    7    9   22    179.974
  18    7    9   23    179.974
  19    7    9   11      0.026
  19    7    9   22    179.974
  19    7    9   23    179.974
   7    8   10    2      0.026
   7    8   10   13    179.974
   7    8   10   24    179.974
  20    8   10    2    179.974
  20    8   10   13      0.026
  20    8   10   24      0.026
  21    8   10    2    179.974
  21    8   10   13      0.026
  21    8   10   24      0.026
   7    9   11    1      0.026
   7    9   11   12    179.974
   7    9   11   25      0.026
  22    9   11    1    179.974
  22    9   11   12      0.026
  22    9   11   25    179.974
  23    9   11    1    179.974
  23    9   11   12      0.026
  23    9   11   25    179.974
   2   10   13    4      0.026
   2   10   13    6    179.974
   8   10   13    4    179.974
   8   10   13    6      0.026
  24   10   13    4      0.026
  24   10   13    6    179.974
   1   11   12    3      0.026
   1   11   12    5    179.974
   9   11   12    3    179.974
   9   11   12    5      0.026
  25   11   12    3      0.026
  25   11   12    5    179.974
   4   14   17   33      0.026
   4   14   17   34      0.026
   4   14   17   35    179.974
  28   14   17   33    179.974
  28   14   17   34    179.974
  28   14   17   35      0.026
  29   14   17   33    179.974
  29   14   17   34    179.974
  29   14   17   35      0.026
   3   15   16   30    179.974
   3   15   16   31      0.026
   3   15   16   32      0.026
  26   15   16   30      0.026
  26   15   16   31    179.974
  26   15   16   32    179.974
  27   15   16   30      0.026
  27   15   16   31    179.974
  27   15   16   32    179.974


CHIRAL ATOMS
  27   15   16   32    179.974
  27   15   16   32    179.974