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1-isopropyl-4-methyl-cyclohex-3-en-1-ol
1-isopropyl-4-methyl-cyclohex-3-en-1-ol ID: AN-23698
CAS:562-74-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC1(C(C)C)CCC(=CC1)C	11230
FORMULA: C10H18O
MASS: 154.2493
EXACT MASS: 154.1357652
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.0000     1.0000     0.0000 
   C   4    1.4142     1.0000     1.9318     0.0000 
   C   5    1.9318     1.0000     1.4142     1.7320     0.0000 
   C   6    2.3941     1.7320     2.7320     1.0000     2.0000     0.0000 
   C   7    2.9093     2.0000     2.9093     1.7320     1.7320     1.0000 
   C   8    2.7320     1.7320     2.3941     2.0000     1.0000     1.7320 
   C   9    2.0000     1.7320     1.0000     2.7320     1.5060     3.3460 
   C  10    1.0000     1.7320     1.0000     2.3941     2.3941     3.3460 
   C  11    3.8982     3.0000     3.8982     2.6457     2.6457     1.7320 
   H  12    0.3800     0.8743     0.6200     1.5564     1.6847     2.4808 
   H  13    0.9736     1.0813     1.7618     0.6200     2.0295     1.5967 
   H  14    1.7679     1.5968     2.4655     0.6200     2.3451     1.0812 
   H  15    2.4655     1.5968     1.7679     2.3451     0.6200     2.5068 
   H  16    1.7618     1.0813     0.9736     2.0295     0.6200     2.5068 
   H  17    2.4605     2.0296     3.0012     1.0813     2.5068     0.6200 
   H  18    3.0047     2.3451     3.3443     1.5967     2.5068     0.6200 
   H  19    3.2837     2.2901     2.8242     2.6200     1.4158     2.2901 
   H  20    1.5678     2.1114     1.1766     2.9034     2.5632     3.8097 
   H  21    1.4158     2.2901     1.6200     2.8243     3.0084     3.8098 
   H  22    0.5572     1.5200     1.1766     1.9500     2.3795     2.9405 
   H  23    2.0939     1.5200     1.1766     2.4808     0.9790     2.9405 
   H  24    2.6200     2.2901     1.6200     3.2836     1.8543     3.8097 
   H  25    2.0939     2.1114     1.1766     3.0890     2.0847     3.8097 
   H  26    0.6200     1.4158     1.6200     1.3894     2.4104     2.3796 
   H  27    3.8679     3.0634     4.0250     2.5121     2.9083     1.5200 
   H  28    4.5138     3.6200     4.5138     3.2380     3.2380     2.2901 
   H  29    4.0250     3.0634     3.8679     2.9083     2.5121     2.1114 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.2348     2.4495     0.0000 
   C  10    3.7320     3.3460     1.7320     0.0000 
   C  11    1.0000     1.7320     4.1468     4.7320     0.0000 
   H  12    2.8685     2.5632     1.6200     0.8743     3.8679     0.0000 
   H  13    2.3451     2.5068     2.6945     1.9705     3.2657     1.2376 
   H  14    2.0295     2.5068     3.3214     2.7667     2.8113     2.0030 
   H  15    2.0295     1.0812     1.4739     2.7667     2.8113     2.1728 
   H  16    2.3451     1.5967     0.8898     1.9705     3.2657     1.4315 
   H  17    1.5967     2.3451     3.7364     3.4558     2.1828     2.6345 
   H  18    1.0813     2.0295     3.9167     3.9640     1.4156     3.1004 
   H  19    1.4158     0.6201     2.6778     3.8097     1.8397     3.0790 
   H  20    4.0775     3.5573     1.5200     0.6200     5.0705     1.3470 
   H  21    4.2802     3.9482     2.2901     0.6201     5.2781     1.4158 
   H  22    3.4639     3.2413     2.1114     0.6200     4.4545     0.6949 
   H  23    2.7008     1.8575     0.6200     2.1114     3.5758     1.7346 
   H  24    3.5649     2.6778     0.6200     2.2901     4.4091     2.2400 
   H  25    3.7950     3.0526     0.6200     1.5200     4.7301     1.7346 
   H  26    3.0771     3.0890     2.6200     1.4158     4.0250     1.0000 
   H  27    1.1766     2.1114     4.4091     4.7724     0.6200     3.8982 
   H  28    1.6200     2.2901     4.7301     5.3520     0.6200     4.4876 
   H  29    1.1766     1.5200     3.9649     4.7724     0.6200     3.9362 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.6463     2.9532     0.0000 
   H  16    2.1562     2.6463     0.7971     0.0000 
   H  17    1.5279     0.7847     3.0557     2.9499     0.0000 
   H  18    2.1652     1.5278     2.9499     3.0557     0.7970     0.0000 
   H  19    3.1205     3.1205     1.2046     1.9203     2.9097     2.4960 
   H  20    2.5392     3.3279     2.8114     2.0328     3.9811     4.4295 
   H  21    2.3174     3.1042     3.3863     2.5898     3.8428     4.4189 
   H  22    1.4446     2.2367     2.8590     2.0981     2.9671     3.5461 
   H  23    2.5833     3.0966     0.8540     0.4524     3.3977     3.4740 
   H  24    3.2927     3.8868     1.6080     1.3036     4.2469     4.3500 
   H  25    2.9353     3.6392     2.0938     1.4654     4.1407     4.4024 
   H  26    0.7845     1.5162     2.9857     2.3335     2.2864     2.9489 
   H  27    3.1165     2.5410     3.1810     3.5194     1.8216     1.0254 
   H  28    3.8564     3.3547     3.3547     3.8564     2.6726     1.8777 
   H  29    3.5194     3.1810     2.5410     3.1165     2.6420     1.9301 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.9482     0.0000 
   H  21    4.4241     0.8768     0.0000 
   H  22    3.7695     1.2399     0.8769     0.0000 
   H  23    2.0583     2.0379     2.7145     2.3520     0.0000 
   H  24    2.7704     1.9721     2.8059     2.7145     0.8768     0.0000 
   H  25    3.2974     1.1121     1.9721     2.0379     1.2400     0.8768 
   H  26    3.6778     2.0318     1.6200     0.8057     2.6924     3.2400 
   H  27    2.3470     5.1730     5.2781     4.4228     3.8770     4.7385 
   H  28    2.2901     5.6874     5.8972     5.0705     4.1468     4.9617 
   H  29    1.4245     5.0427     5.3504     4.5708     3.3632     4.1468 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    2.6924     0.0000 
   H  27    4.9617     3.8982     0.0000 
   H  28    5.3218     4.6237     0.8768     0.0000 
   H  29    4.5715     4.2395     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3880046223
   C   2    0.0720950254
   C   3   -0.0174868353
   C   4   -0.0197953504
   C   5   -0.0052723440
   C   6   -0.0293883090
   C   7   -0.0763475789
   C   8   -0.0823131721
   C   9   -0.0600489095
   C  10   -0.0600489095
   C  11   -0.0437851904
   H  12    0.0323169198
   H  13    0.0296052952
   H  14    0.0296052952
   H  15    0.0335224493
   H  16    0.0335224493
   H  17    0.0310790066
   H  18    0.0310790066
   H  19    0.0572449658
   H  20    0.0233217632
   H  21    0.0233217632
   H  22    0.0233217632
   H  23    0.0233217632
   H  24    0.0233217632
   H  25    0.0233217632
   H  26    0.2101832423
   H  27    0.0274356621
   H  28    0.0274356621
   H  29    0.0274356621


BOND ANGLES
   2    1   26   C3   O3   HO    120.001
   1    2    3   O3   C3   C3     60.001
   1    2    4   O3   C3   C3     90.000
   1    2    5   O3   C3   C3    150.001
   3    2    4   C3   C3   C3    150.001
   3    2    5   C3   C3   C3     90.000
   4    2    5   C3   C3   C3    119.999
   2    3    9   C3   C3   C3    120.001
   2    3   10   C3   C3   C3    119.999
   2    3   12   C3   C3   HC     59.999
   9    3   10   C3   C3   C3    120.001
   9    3   12   C3   C3   HC    179.974
  10    3   12   C3   C3   HC     59.999
   2    4    6   C3   C3   C3    120.001
   2    4   13   C3   C3   HC     80.004
   2    4   14   C3   C3   HC    160.002
   6    4   13   C3   C3   HC    159.996
   6    4   14   C3   C3   HC     79.997
  13    4   14   HC   C3   HC     79.999
   2    5    8   C3   C3   C2    120.001
   2    5   15   C3   C3   HC    160.002
   2    5   16   C3   C3   HC     80.004
   8    5   15   C2   C3   HC     79.997
   8    5   16   C2   C3   HC    159.996
  15    5   16   HC   C3   HC     79.999
   4    6    7   C3   C3   C2    120.001
   4    6   17   C3   C3   HC     80.006
   4    6   18   C3   C3   HC    159.996
   7    6   17   C2   C3   HC    159.993
   7    6   18   C2   C3   HC     80.004
  17    6   18   HC   C3   HC     79.990
   6    7    8   C3   C2   C2    119.999
   6    7   11   C3   C2   C3    120.001
   8    7   11   C2   C2   C3    120.001
   5    8    7   C3   C2   C2    120.001
   5    8   19   C3   C2   HC    119.997
   7    8   19   C2   C2   HC    120.002
   3    9   23   C3   C3   HC     90.000
   3    9   24   C3   C3   HC    179.974
   3    9   25   C3   C3   HC     90.000
  23    9   24   HC   C3   HC     90.000
  23    9   25   HC   C3   HC    179.974
  24    9   25   HC   C3   HC     90.000
   3   10   20   C3   C3   HC     90.001
   3   10   21   C3   C3   HC    179.974
   3   10   22   C3   C3   HC     89.999
  20   10   21   HC   C3   HC     89.995
  20   10   22   HC   C3   HC    179.974
  21   10   22   HC   C3   HC     90.005
   7   11   27   C2   C3   HC     90.000
   7   11   28   C2   C3   HC    179.974
   7   11   29   C2   C3   HC     90.000
  27   11   28   HC   C3   HC     90.000
  27   11   29   HC   C3   HC    179.974
  28   11   29   HC   C3   HC     90.000


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


CHIRAL ATOMS
   8    7   11   29      0.026