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Diisopropyl succinate
Diisopropyl succinate ID: API-42816
CAS:924-88-9
Supplier:APIchem

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SMILES:O(C(C)C)C(=O)CCC(=O)OC(C)C	ChemMol.com
FORMULA: C10H18O4
MASS: 202.2475
EXACT MASS: 202.1205091
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    1.7320     3.6056     0.0000 
   O   4    3.6055     1.7321     3.6056     0.0000 
   C   5    1.7321     2.6458     1.7321     2.0000     0.0000 
   C   6    2.6458     1.7321     2.0000     1.7320     1.0000     0.0000 
   C   7    5.1962     1.0000     4.5826     2.0000     3.4641     2.6458 
   C   8    1.0000     5.1962     2.0000     4.5826     2.6458     3.4641 
   C   9    3.4641     1.0001     3.0000     1.0000     1.7320     1.0000 
   C  10    1.0000     3.4642     1.0000     3.0000     1.0001     1.7321 
   C  11    1.7320     6.0828     2.9999     5.2915     3.4641     4.3589 
   C  12    1.7320     5.2915     1.7320     5.0000     3.0000     3.6055 
   C  13    6.0828     1.7320     5.2915     3.0000     4.3589     3.4641 
   C  14    5.2915     1.7320     5.0001     1.7321     3.6055     3.0000 
   H  15    2.4060     2.1829     1.4333     2.3450     1.0812     0.6199 
   H  16    3.1512     1.4156     2.1944     2.0295     1.5967     0.6199 
   H  17    2.1829     2.4060     2.3451     1.4332     0.6199     1.0812 
   H  18    1.4155     3.1513     2.0295     2.1944     0.6200     1.5968 
   H  19    5.2331     0.8743     4.4187     2.3716     3.5191     2.6009 
   H  20    0.8743     5.2331     2.3715     4.4186     2.6009     3.5191 
   H  21    1.5200     5.8449     3.0633     4.9080     3.1995     4.1517 
   H  22    2.2901     6.6487     3.6200     5.7745     4.0131     4.9340 
   H  23    2.1114     6.3723     3.0633     5.7166     3.8121     4.6402 
   H  24    2.1114     5.9015     2.3520     5.5456     3.5505     4.2047 
   H  25    2.2901     5.4429     1.8396     5.3371     3.3533     3.8242 
   H  26    1.5200     4.6842     1.1120     4.4738     2.4825     3.0148 
   H  27    5.8449     1.5200     4.9081     3.0634     4.1517     3.1995 
   H  28    6.6486     2.2900     5.7745     3.6200     4.9339     4.0130 
   H  29    6.3723     2.1114     5.7167     3.0634     4.6402     3.8121 
   H  30    5.9015     2.1114     5.5457     2.3521     4.2047     3.5505 
   H  31    5.4429     2.2901     5.3371     1.8397     3.8242     3.3533 
   H  32    4.6842     1.5200     4.4739     1.1121     3.0148     2.4825 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    6.0828     0.0000 
   C   9    1.7321     4.3589     0.0000 
   C  10    4.3590     1.7320     2.6458     0.0000 
   C  11    6.9282     1.0000     5.1961     2.6457     0.0000 
   C  12    6.2450     1.0000     4.5826     2.0000     1.7320     0.0000 
   C  13    1.0000     6.9282     2.6458     5.1962     7.8102     7.0000 
   C  14    1.0000     6.2450     2.0000     4.5826     7.0000     6.5575 
   H  15    3.1512     3.1022     1.5967     1.4156     4.0507     3.1102 
   H  16    2.4060     3.8917     1.0812     2.1829     4.8281     3.8981 
   H  17    3.1022     3.1512     1.4155     1.5968     3.8917     3.5888 
   H  18    3.8918     2.4059     2.1829     1.0812     3.1021     2.9560 
   H  19    0.6200     6.0634     1.8397     4.3319     6.9559     6.1257 
   H  20    6.0634     0.6200     4.3318     1.8396     0.8743     1.6200 
   H  21    6.6399     1.1766     4.9155     2.5120     0.6200     2.1114 
   H  22    7.4716     1.6200     5.7415     3.2380     0.6201     2.2901 
   H  23    7.2581     1.1766     5.5322     2.9082     0.6200     1.5200 
   H  24    6.8485     1.1766     5.1724     2.5558     1.5200     0.6200 
   H  25    6.4222     1.6200     4.8212     2.3715     2.2901     0.6200 
   H  26    5.6451     1.1766     4.0019     1.4955     2.1114     0.6200 
   H  27    1.1766     6.6399     2.5121     4.9156     7.5557     6.6344 
   H  28    1.6199     7.4715     3.2380     5.7415     8.3704     7.4969 
   H  29    1.1766     7.2581     2.9083     5.5323     8.1043     7.3996 
   H  30    1.1766     6.8485     2.5559     5.1725     7.6142     7.1345 
   H  31    1.6200     6.4222     2.3716     4.8213     7.1151     6.8180 
   H  32    1.1766     5.6451     1.4956     4.0019     6.3870     5.9890 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   H  15    3.8917     3.5888     0.0000 
   H  16    3.1022     2.9561     0.7970     0.0000 
   H  17    4.0507     3.1102     1.4514     1.6887     0.0000 
   H  18    4.8282     3.8982     1.6888     2.2063     0.7971     0.0000 
   H  19    0.8743     1.6200     3.0175     2.2280     3.2553     4.0149 
   H  20    6.9559     6.1257     3.2553     4.0148     3.0175     2.2279 
   H  21    7.5557     6.6344     3.9245     4.6701     3.5531     2.7562 
   H  22    8.3705     7.4970     4.6497     5.4201     4.4027     3.6063 
   H  23    8.1043     7.3996     4.2642     5.0576     4.2935     3.5239 
   H  24    7.6142     7.1345     3.7228     4.5133     4.1207     3.4424 
   H  25    7.1151     6.8180     3.2725     4.0288     3.9640     3.4017 
   H  26    6.3870     5.9890     2.5013     3.2848     3.0901     2.5288 
   H  27    0.6200     2.1114     3.5531     2.7563     3.9245     4.6702 
   H  28    0.6200     2.2900     4.4026     3.6063     4.6496     5.4201 
   H  29    0.6200     1.5200     4.2935     3.5240     4.2642     5.0577 
   H  30    1.5200     0.6200     4.1207     3.4424     3.7228     4.5134 
   H  31    2.2901     0.6200     3.9640     3.4017     3.2725     4.0289 
   H  32    2.1114     0.6200     3.0901     2.5289     2.5013     3.2849 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    6.1072     0.0000 
   H  21    6.7186     0.6949     0.0000 
   H  22    7.5229     1.4158     0.8769     0.0000 
   H  23    7.2387     1.3470     1.2399     0.8768     0.0000 
   H  24    6.7399     1.7346     2.0379     1.9721     1.1121     0.0000 
   H  25    6.2450     2.2400     2.7145     2.8059     1.9721     0.8768 
   H  26    5.5129     1.7346     2.3520     2.7145     2.0379     1.2400 
   H  27    0.6949     6.7186     7.3448     8.1335     7.8102     7.2530 
   H  28    1.4157     7.5228     8.1334     8.9385     8.6454     8.1145 
   H  29    1.3470     7.2387     7.8102     8.6455     8.4337     8.0071 
   H  30    1.7346     6.7399     7.2530     8.1146     8.0071     7.7183 
   H  31    2.2400     6.2450     6.7062     7.5793     7.5527     7.3747 
   H  32    1.7346     5.5129     6.0161     6.8799     6.7943     6.5575 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    6.7062     6.0161     0.0000 
   H  28    7.5792     6.8798     0.8768     0.0000 
   H  29    7.5527     6.7943     1.2399     0.8768     0.0000 
   H  30    7.3747     6.5575     2.0379     1.9721     1.1121     0.0000 
   H  31    7.1231     6.2731     2.7145     2.8059     1.9721     0.8768 
   H  32    6.2731     5.4317     2.3520     2.7144     2.0379     1.2400 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4618920105
   O   2   -0.4618920105
   O   3   -0.2508294960
   O   4   -0.2508294960
   C   5    0.0549723199
   C   6    0.0549723199
   C   7    0.0974910659
   C   8    0.0974910659
   C   9    0.3078452888
   C  10    0.3078452888
   C  11   -0.0279726172
   C  12   -0.0279726172
   C  13   -0.0279726172
   C  14   -0.0279726172
   H  15    0.0382756157
   H  16    0.0382756157
   H  17    0.0382756157
   H  18    0.0382756157
   H  19    0.0727963919
   H  20    0.0727963919
   H  21    0.0265017405
   H  22    0.0265017405
   H  23    0.0265017405
   H  24    0.0265017405
   H  25    0.0265017405
   H  26    0.0265017405
   H  27    0.0265017405
   H  28    0.0265017405
   H  29    0.0265017405
   H  30    0.0265017405
   H  31    0.0265017405
   H  32    0.0265017405


BOND ANGLES
   8    1   10   C3   O3   C2    119.999
   7    2    9   C3   O3   C2    120.001
   6    5   10   C3   C3   C2    120.001
   6    5   17   C3   C3   HC     80.000
   6    5   18   C3   C3   HC    160.009
  10    5   17   C2   C3   HC    159.999
  10    5   18   C2   C3   HC     79.990
  17    5   18   HC   C3   HC     80.009
   5    6    9   C3   C3   C2    119.999
   5    6   15   C3   C3   HC     80.000
   5    6   16   C3   C3   HC    160.002
   9    6   15   C2   C3   HC    160.002
   9    6   16   C2   C3   HC     80.000
  15    6   16   HC   C3   HC     80.002
   2    7   13   O3   C3   C3    119.999
   2    7   14   O3   C3   C3    120.001
   2    7   19   O3   C3   HC     59.999
  13    7   14   C3   C3   C3    120.001
  13    7   19   C3   C3   HC     59.999
  14    7   19   C3   C3   HC    179.974
   1    8   11   O3   C3   C3    119.999
   1    8   12   O3   C3   C3    120.001
   1    8   20   O3   C3   HC     59.999
  11    8   12   C3   C3   C3    120.001
  11    8   20   C3   C3   HC     59.999
  12    8   20   C3   C3   HC    179.974
   2    9    4   O3   C2   O2    119.998
   2    9    6   O3   C2   C3    120.001
   4    9    6   O2   C2   C3    120.001
   1   10    3   O3   C2   O2    120.001
   1   10    5   O3   C2   C3    120.001
   3   10    5   O2   C2   C3    119.998
   8   11   21   C3   C3   HC     89.999
   8   11   22   C3   C3   HC    179.974
   8   11   23   C3   C3   HC     90.001
  21   11   22   HC   C3   HC     90.005
  21   11   23   HC   C3   HC    179.974
  22   11   23   HC   C3   HC     89.995
   8   12   24   C3   C3   HC     90.000
   8   12   25   C3   C3   HC    179.974
   8   12   26   C3   C3   HC     90.000
  24   12   25   HC   C3   HC     90.000
  24   12   26   HC   C3   HC    179.974
  25   12   26   HC   C3   HC     90.000
   7   13   27   C3   C3   HC     89.999
   7   13   28   C3   C3   HC    179.974
   7   13   29   C3   C3   HC     90.001
  27   13   28   HC   C3   HC     90.000
  27   13   29   HC   C3   HC    179.974
  28   13   29   HC   C3   HC     90.000
   7   14   30   C3   C3   HC     90.000
   7   14   31   C3   C3   HC    179.974
   7   14   32   C3   C3   HC     90.000
  30   14   31   HC   C3   HC     90.000
  30   14   32   HC   C3   HC    179.974
  31   14   32   HC   C3   HC     90.000


TORSION ANGLES
  10    1    8   11    179.974
  10    1    8   12      0.026
  10    1    8   20    179.974
   8    1   10    3      0.026
   8    1   10    5    179.974
   9    2    7   13    179.974
   9    2    7   14      0.026
   9    2    7   19    179.974
   7    2    9    4      0.026
   7    2    9    6    179.974
  10    5    6    9    179.974
  10    5    6   15      0.026
  10    5    6   16      0.026
  17    5    6    9      0.026
  17    5    6   15    179.974
  17    5    6   16    179.974
  18    5    6    9      0.026
  18    5    6   15    179.974
  18    5    6   16    179.974
   6    5   10    1    179.974
   6    5   10    3      0.026
  17    5   10    1      0.026
  17    5   10    3    179.974
  18    5   10    1      0.026
  18    5   10    3    179.974
   5    6    9    2    179.974
   5    6    9    4      0.026
  15    6    9    2      0.026
  15    6    9    4    179.974
  16    6    9    2      0.026
  16    6    9    4    179.974
   2    7   13   27      0.026
   2    7   13   28      0.026
   2    7   13   29    179.974
  14    7   13   27    179.974
  14    7   13   28    179.974
  14    7   13   29      0.026
  19    7   13   27      0.026
  19    7   13   28      0.026
  19    7   13   29    179.974
   2    7   14   30    179.974
   2    7   14   31    180.000
   2    7   14   32      0.026
  13    7   14   30      0.026
  13    7   14   31    180.000
  13    7   14   32    179.974
  19    7   14   30    180.000
  19    7   14   31    180.000
  19    7   14   32    180.000
   1    8   11   21      0.026
   1    8   11   22    179.974
   1    8   11   23    179.974
  12    8   11   21    179.974
  12    8   11   22      0.026
  12    8   11   23      0.026
  20    8   11   21      0.026
  20    8   11   22    179.974
  20    8   11   23    179.974
   1    8   12   24    179.974
   1    8   12   25    180.000
   1    8   12   26      0.026
  11    8   12   24      0.026
  11    8   12   25    180.000
  11    8   12   26    179.974
  20    8   12   24    180.000
  20    8   12   25    180.000
  20    8   12   26    180.000