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diisopropyl cyclopropane-1,1-dicarboxylate
diisopropyl cyclopropane-1,1-dicarboxylate ID: AN-31129
CAS:162654-65-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)C1(CC1)C(=O)OC(C)C)C(C)C	23373948
FORMULA: C11H18O4
MASS: 214.2582
EXACT MASS: 214.1205091
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.9999     0.0000 
   O   3    1.7320     1.7320     0.0000 
   O   4    3.4641     1.7321     3.0000     0.0000 
   C   5    1.7320     1.7320     1.7320     1.7321     0.0000 
   C   6    2.3941     2.3941     2.7320     1.5060     1.0000     0.0000 
   C   7    1.5059     2.7320     2.3941     2.3942     1.0000     1.0000 
   C   8    2.6457     1.0000     2.0000     1.0001     1.0000     1.4142 
   C   9    1.0000     2.0000     1.0000     2.6458     1.0000     1.9318 
   C  10    4.0000     1.0001     2.6458     2.0000     2.6458     3.1196 
   C  11    1.0001     3.6055     2.0000     4.3590     2.6458     3.3859 
   C  12    4.5826     1.7321     3.0000     3.0000     3.4641     4.0576 
   C  13    4.5826     1.7321     3.4641     1.7320     3.0000     3.1623 
   C  14    1.7321     4.5826     3.0000     5.1962     3.4641     4.0576 
   C  15    1.7321     3.4641     1.7321     4.5826     3.0000     3.8982 
   H  16    2.7667     2.9878     3.3214     1.8560     1.5968     0.6200 
   H  17    2.8896     2.1649     2.9046     0.9217     1.2648     0.6200 
   H  18    0.9216     2.9046     2.1649     2.8897     1.2648     1.5967 
   H  19    1.8560     3.3214     2.9878     2.7667     1.5967     1.2648 
   H  20    0.8744     3.8242     2.3716     4.3319     2.6009     3.1867 
   H  21    3.7289     0.8744     2.6009     1.3800     2.2146     2.5618 
   H  22    5.0675     2.1115     3.5505     3.0634     3.8121     4.2868 
   H  23    5.0104     2.2901     3.3533     3.6200     4.0131     4.6521 
   H  24    4.1339     1.5201     2.4825     3.0634     3.1995     3.9142 
   H  25    4.1339     1.5201     3.1995     1.1121     2.4825     2.5579 
   H  26    5.0104     2.2901     4.0130     1.8396     3.3533     3.3422 
   H  27    5.0675     2.1115     3.8121     2.3521     3.5506     3.7718 
   H  28    2.1115     4.7390     3.0634     5.5323     3.8121     4.4985 
   H  29    2.2901     5.1927     3.6200     5.7415     4.0130     4.5352 
   H  30    1.5201     4.5067     3.0634     4.9156     3.1995     3.6689 
   H  31    1.5201     2.8441     1.1121     4.0019     2.4825     3.4262 
   H  32    2.2901     3.5191     1.8397     4.8213     3.3533     4.3028 
   H  33    2.1115     4.0841     2.3521     5.1725     3.5505     4.4071 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9318     0.0000 
   C   9    1.4142     1.7320     0.0000 
   C  10    3.6327     1.7321     3.0000     0.0000 
   C  11    2.5036     3.4641     1.7321     4.5826     0.0000 
   C  12    4.4641     2.6458     3.6056     1.0000     5.0001     0.0000 
   C  13    3.8982     2.0000     3.6055     1.0000     5.2915     1.7320 
   C  14    3.0880     4.3589     2.6458     5.5678     1.0000     6.0000 
   C  15    3.1623     3.6055     2.0000     4.3590     1.0000     4.5826 
   H  16    1.2648     1.9934     2.4655     3.6539     3.7662     4.6156 
   H  17    1.5967     1.1742     2.2647     2.7323     3.8574     3.7113 
   H  18    0.6200     2.2647     1.1742     3.8686     1.9049     4.6124 
   H  19    0.6200     2.4655     1.9934     4.1906     2.8052     5.0512 
   H  20    2.2268     3.5191     1.8397     4.8213     0.6200     5.3371 
   H  21    3.1665     1.2347     2.7431     0.6200     4.4187     1.6200 
   H  22    4.8042     2.9083     4.0751     1.1766     5.5457     0.6200 
   H  23    5.0106     3.2380     4.0601     1.6200     5.3371     0.6200 
   H  24    4.1887     2.5121     3.1879     1.1766     4.4739     0.6200 
   H  25    3.3345     1.4956     3.1879     1.1766     4.9081     2.1114 
   H  26    4.1762     2.3716     4.0601     1.6199     5.7745     2.2900 
   H  27    4.4769     2.5559     4.0751     1.1766     5.7167     1.5200 
   H  28    3.5620     4.6402     2.9083     5.6972     1.1766     6.0320 
   H  29    3.5449     4.9339     3.2380     6.1810     1.6199     6.6200 
   H  30    2.6744     4.1517     2.5121     5.5055     1.1766     6.0320 
   H  31    2.7898     3.0148     1.4956     3.7437     1.1766     4.0019 
   H  32    3.6494     3.8242     2.3716     4.3319     1.6200     4.4187 
   H  33    3.6036     4.2047     2.5559     4.9754     1.1766     5.1725 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.2450     0.0000 
   C  15    5.1962     1.7320     0.0000 
   H  16    3.5808     4.3313     4.3746     0.0000 
   H  17    2.6337     4.5935     4.2647     0.9498     0.0000 
   H  18    4.2647     2.4697     2.6337     1.8798     2.1652     0.0000 
   H  19    4.3745     3.2156     3.5808     1.2153     1.8797     0.9499 
   H  20    5.4429     0.8743     1.6200     3.4810     3.7192     1.6068 
   H  21    0.8743     5.3763     4.3319     3.0699     2.1352     3.4727 
   H  22    1.5200     6.5443     5.1725     4.8045     3.8682     5.0149 
   H  23    2.2901     6.3328     4.8213     5.2192     4.3231     5.1176 
   H  24    2.1114     5.4719     4.0019     4.5049     3.6541     4.2624 
   H  25    0.6200     5.8323     4.9156     2.9624     2.0170     3.7385 
   H  26    0.6200     6.7055     5.7415     3.6740     2.7591     4.6031 
   H  27    0.6201     6.6899     5.5323     4.1997     3.2518     4.8132 
   H  28    6.4446     0.6201     1.5200     4.8223     5.0006     2.9432 
   H  29    6.8428     0.6200     2.2900     4.7541     5.0952     2.9386 
   H  30    6.1022     0.6200     2.1114     3.8774     4.2383     2.0748 
   H  31    4.5762     2.1114     0.6200     3.9429     3.7427     2.3327 
   H  32    5.2331     2.2901     0.6200     4.8180     4.6090     3.1610 
   H  33    5.8162     1.5200     0.6200     4.8474     4.8100     3.0332 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.4088     0.0000 
   H  21    3.6925     4.5826     0.0000 
   H  22    5.3665     5.8514     1.7346     0.0000 
   H  23    5.6080     5.7217     2.2400     0.8768     0.0000 
   H  24    4.7956     4.8477     1.7346     1.2400     0.8768     0.0000 
   H  25    3.7865     5.0048     0.6949     2.0379     2.7145     2.3520 
   H  26    4.5954     5.8809     1.4157     1.9721     2.8059     2.7144 
   H  27    4.9705     5.9136     1.3471     1.1120     1.9720     2.0379 
   H  28    3.7525     1.3471     5.5704     6.6028     6.3106     5.4719 
   H  29    3.5883     1.4157     5.9770     7.1637     6.9508     6.0910 
   H  30    2.7144     0.6949     5.2488     6.5443     6.4152     5.5417 
   H  31    3.2770     1.7346     3.7121     4.5826     4.2732     3.4350 
   H  32    4.1107     2.2400     4.3930     5.0278     4.5826     3.8131 
   H  33    3.9591     1.7346     4.9517     5.7686     5.3851     4.5826 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    6.0772     6.9399     6.8485     0.0000 
   H  29    6.4167     7.2919     7.2969     0.8769     0.0000 
   H  30    5.6451     6.5219     6.5860     1.2400     0.8768     0.0000 
   H  31    4.2999     5.1225     4.9156     2.0379     2.7144     2.3520 
   H  32    5.0213     5.8080     5.5068     1.9720     2.8059     2.7145 
   H  33    5.5323     6.3607     6.1497     1.1120     1.9721     2.0379 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4611384020
   O   2   -0.4611384020
   O   3   -0.2495944413
   O   4   -0.2495944413
   C   5    0.1638553374
   C   6   -0.0253331918
   C   7   -0.0253331918
   C   8    0.3244528326
   C   9    0.3244528326
   C  10    0.0975225186
   C  11    0.0975225186
   C  12   -0.0279722168
   C  13   -0.0279722168
   C  14   -0.0279722168
   C  15   -0.0279722168
   H  16    0.0281501097
   H  17    0.0281501097
   H  18    0.0281501097
   H  19    0.0281501097
   H  20    0.0727967775
   H  21    0.0727967775
   H  22    0.0265017420
   H  23    0.0265017420
   H  24    0.0265017420
   H  25    0.0265017420
   H  26    0.0265017420
   H  27    0.0265017420
   H  28    0.0265017420
   H  29    0.0265017420
   H  30    0.0265017420
   H  31    0.0265017420
   H  32    0.0265017420
   H  33    0.0265017420


BOND ANGLES
   9    1   11   C2   O3   C3    120.001
   8    2   10   C2   O3   C3    119.998
   6    5    7   C3   C3   C3     60.001
   6    5    8   C3   C3   C2     90.000
   6    5    9   C3   C3   C2    150.001
   7    5    8   C3   C3   C2    150.001
   7    5    9   C3   C3   C2     90.000
   8    5    9   C2   C3   C2    119.999
   5    6    7   C3   C3   C3     59.999
   5    6   16   C3   C3   HC    160.002
   5    6   17   C3   C3   HC    100.005
   7    6   16   C3   C3   HC    100.003
   7    6   17   C3   C3   HC    160.004
  16    6   17   HC   C3   HC     99.993
   5    7    6   C3   C3   C3     59.999
   5    7   18   C3   C3   HC    100.005
   5    7   19   C3   C3   HC    159.993
   6    7   18   C3   C3   HC    160.004
   6    7   19   C3   C3   HC     99.994
  18    7   19   HC   C3   HC    100.002
   2    8    4   O3   C2   O2    119.998
   2    8    5   O3   C2   C3    120.001
   4    8    5   O2   C2   C3    120.001
   1    9    3   O3   C2   O2    120.001
   1    9    5   O3   C2   C3    119.999
   3    9    5   O2   C2   C3    120.001
   2   10   12   O3   C3   C3    119.998
   2   10   13   O3   C3   C3    120.001
   2   10   21   O3   C3   HC     60.002
  12   10   13   C3   C3   C3    120.001
  12   10   21   C3   C3   HC    179.974
  13   10   21   C3   C3   HC     59.999
   1   11   14   O3   C3   C3    120.001
   1   11   15   O3   C3   C3    119.998
   1   11   20   O3   C3   HC     60.002
  14   11   15   C3   C3   C3    120.001
  14   11   20   C3   C3   HC     59.999
  15   11   20   C3   C3   HC    179.974
  10   12   22   C3   C3   HC     90.000
  10   12   23   C3   C3   HC    179.974
  10   12   24   C3   C3   HC     90.000
  22   12   23   HC   C3   HC     90.000
  22   12   24   HC   C3   HC    179.974
  23   12   24   HC   C3   HC     90.000
  10   13   25   C3   C3   HC     89.999
  10   13   26   C3   C3   HC    179.974
  10   13   27   C3   C3   HC     89.996
  25   13   26   HC   C3   HC     90.000
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.005
  11   14   28   C3   C3   HC     89.996
  11   14   29   C3   C3   HC    179.974
  11   14   30   C3   C3   HC     89.999
  28   14   29   HC   C3   HC     90.005
  28   14   30   HC   C3   HC    179.974
  29   14   30   HC   C3   HC     90.000
  11   15   31   C3   C3   HC     90.000
  11   15   32   C3   C3   HC    179.974
  11   15   33   C3   C3   HC     90.000
  31   15   32   HC   C3   HC     90.000
  31   15   33   HC   C3   HC    179.974
  32   15   33   HC   C3   HC     90.000


TORSION ANGLES
  11    1    9    3      0.026
  11    1    9    5    179.974
   9    1   11   14    179.974
   9    1   11   15      0.026
   9    1   11   20    179.974
  10    2    8    4      0.026
  10    2    8    5    179.974
   8    2   10   12    179.974
   8    2   10   13      0.026
   8    2   10   21      0.026
   7    5    6    7      0.026
   7    5    6   16      0.026
   7    5    6   17    179.974
   8    5    6    7    179.974
   8    5    6   16    179.974
   8    5    6   17      0.026
   9    5    6    7      0.026
   9    5    6   16      0.026
   9    5    6   17    179.974
   6    5    7    6      0.026
   6    5    7   18    179.974
   6    5    7   19      0.026
   8    5    7    6      0.026
   8    5    7   18    179.974
   8    5    7   19      0.026
   9    5    7    6    179.974
   9    5    7   18      0.026
   9    5    7   19    179.974
   6    5    8    2    179.974
   6    5    8    4      0.026
   7    5    8    2    179.974
   7    5    8    4      0.026
   9    5    8    2      0.026
   9    5    8    4    179.974
   6    5    9    1      0.026
   6    5    9    3    179.974
   7    5    9    1      0.026
   7    5    9    3    179.974
   8    5    9    1    179.974
   8    5    9    3      0.026
   5    6    7    5      0.026
   5    6    7   18      0.026
   5    6    7   19    179.974
  16    6    7    5    179.974
  16    6    7   18    179.974
  16    6    7   19      0.026
  17    6    7    5      0.026
  17    6    7   18      0.026
  17    6    7   19    179.974
   2   10   12   22    179.974
   2   10   12   23    180.000
   2   10   12   24      0.026
  13   10   12   22      0.026
  13   10   12   23    180.000
  13   10   12   24    179.974
  21   10   12   22    180.000
  21   10   12   23    180.000
  21   10   12   24    180.000
   2   10   13   25      0.026
   2   10   13   26      0.026
   2   10   13   27    179.974
  12   10   13   25    179.974
  12   10   13   26    179.974
  12   10   13   27      0.026
  21   10   13   25      0.026
  21   10   13   26      0.026
  21   10   13   27    179.974
   1   11   14   28    179.974
   1   11   14   29      0.026
   1   11   14   30      0.026
  15   11   14   28      0.026
  15   11   14   29    179.974
  15   11   14   30    179.974
  20   11   14   28    179.974
  20   11   14   29      0.026
  20   11   14   30      0.026
   1   11   15   31      0.026
   1   11   15   32    180.000
   1   11   15   33    179.974
  14   11   15   31    179.974
  14   11   15   32    180.000
  14   11   15   33      0.026
  20   11   15   31    180.000
  20   11   15   32    180.000
  20   11   15   33    180.000