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(2-isopropyl-5-methyl-cyclohexyl) acetate
(2-isopropyl-5-methyl-cyclohexyl) acetate ID: AN-17448
CAS:16409-45-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C1C(CCC(C1)C)C(C)C)C(=O)C	27867
FORMULA: C12H22O2
MASS: 198.3019
EXACT MASS: 198.1619799
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    1.7321     3.0000     0.0000 
   C   4    1.0000     2.0000     1.0001     0.0000 
   C   5    2.6458     3.6056     1.0000     1.7321     0.0000 
   C   6    2.6457     2.6457     2.0000     1.7320     1.7321     0.0000 
   C   7    1.7320     1.7320     1.7321     1.0000     2.0000     1.0000 
   C   8    3.0000     3.4641     1.7321     2.0000     1.0001     1.0000 
   C   9    2.0000     3.6055     1.0000     1.7321     1.7320     3.0000 
   C  10    3.4641     3.0000     3.0000     2.6457     2.6458     1.0000 
   C  11    3.0000     4.5826     1.7320     2.6458     2.0000     3.6055 
   C  12    1.7321     3.4641     1.7320     2.0000     2.6457     3.6056 
   C  13    1.0000     1.0000     2.6458     1.7320     3.4641     3.0000 
   C  14    1.7320     1.7320     3.4641     2.6457     4.3589     4.0000 
   H  15    2.2901     3.6200     0.6200     1.6200     0.8743     2.3716 
   H  16    0.8743     1.3800     1.6200     0.6200     2.2901     1.8397 
   H  17    2.8113     4.0023     1.0812     2.0295     0.6199     2.3451 
   H  18    3.2657     4.1712     1.5967     2.3451     0.6200     2.0295 
   H  19    3.2380     3.2380     2.3716     2.2901     1.8397     0.6200 
   H  20    2.1829     1.6279     2.3452     1.5968     2.5069     1.0812 
   H  21    1.4156     1.1266     2.0296     1.0813     2.5069     1.5967 
   H  22    3.4978     4.0761     2.0296     2.5069     1.0813     1.5967 
   H  23    3.4978     3.7221     2.3452     2.5069     1.5968     1.0813 
   H  24    2.3716     3.8242     0.8743     1.8397     1.2346     2.7431 
   H  25    3.8121     3.5505     3.0634     2.9083     2.5121     1.1766 
   H  26    4.0130     3.3533     3.6201     3.2380     3.2380     1.6200 
   H  27    3.1995     2.4825     3.0634     2.5121     2.9083     1.1766 
   H  28    1.1121     2.8441     1.5200     1.4956     2.5121     3.1879 
   H  29    1.8397     3.5191     2.2901     2.3716     3.2380     4.0601 
   H  30    2.3521     4.0841     2.1114     2.5559     2.9083     4.0751 
   H  31    3.0634     4.7390     2.1114     2.9083     2.5557     4.0750 
   H  32    3.6200     5.1927     2.2900     3.2380     2.3715     4.0601 
   H  33    3.0634     4.5067     1.5200     2.5121     1.4955     3.1879 
   H  34    2.1114     1.5200     3.8121     2.9083     4.6403     4.0478 
   H  35    2.2901     2.2901     4.0131     3.2380     4.9340     4.6200 
   H  36    1.5200     2.1114     3.1995     2.5121     4.1517     4.0478 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6458     2.6458     0.0000 
   C  10    1.7320     1.7320     4.0000     0.0000 
   C  11    3.4641     3.0000     1.0000     4.5826     0.0000 
   C  12    3.0000     3.4641     1.0000     4.5826     1.7320     0.0000 
   C  13    2.0000     3.6055     3.0000     3.6055     4.0000     2.6458 
   C  14    3.0000     4.5826     3.6056     4.5826     4.5826     3.0000 
   H  15    2.2901     1.8397     0.8743     3.3533     1.2347     1.8397 
   H  16    0.8743     2.3716     2.2901     2.6008     3.2380     2.3716 
   H  17    2.5068     1.5968     1.4155     3.2656     1.4332     2.4059 
   H  18    2.5068     1.0813     2.1829     2.8113     2.1943     3.1512 
   H  19    1.6200     0.8743     3.3533     0.8743     3.8242     4.0601 
   H  20    0.6200     2.0295     3.2657     1.4155     4.0761     3.5889 
   H  21    0.6200     2.3451     2.8114     2.1828     3.7221     2.9562 
   H  22    2.3451     0.6200     2.8114     2.1828     2.9562     3.7221 
   H  23    2.0296     0.6200     3.2657     1.4156     3.5889     4.0762 
   H  24    2.6009     2.2146     0.6200     3.7289     0.8743     1.6200 
   H  25    2.1114     1.5200     4.0477     0.6200     4.5067     4.7390 
   H  26    2.2901     2.2901     4.6201     0.6201     5.1928     5.1928 
   H  27    1.5200     2.1114     4.0478     0.6200     4.7390     4.5067 
   H  28    2.4825     3.1995     1.1766     4.1339     2.1114     0.6200 
   H  29    3.3533     4.0131     1.6200     5.0104     2.2901     0.6200 
   H  30    3.5505     3.8121     1.1766     5.0675     1.5200     0.6200 
   H  31    3.8121     3.5505     1.1766     5.0675     0.6200     1.5200 
   H  32    4.0130     3.3533     1.6199     5.0104     0.6200     2.2900 
   H  33    3.1995     2.4825     1.1766     4.1339     0.6200     2.1114 
   H  34    3.0634     4.7390     4.0751     4.5067     5.0675     3.5505 
   H  35    3.6200     5.1927     4.0601     5.1927     5.0104     3.3533 
   H  36    3.0634     4.5067     3.1879     4.7390     4.1339     2.4825 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    3.2380     4.0130     0.0000 
   H  16    1.2347     2.2146     2.2400     0.0000 
   H  17    3.7220     4.5429     0.5869     2.6367     0.0000 
   H  18    4.0761     4.9779     1.3134     2.8867     0.7971     0.0000 
   H  19    3.6200     4.6200     2.6200     2.4522     2.4530     1.9445 
   H  20    2.1944     3.1671     2.8867     1.3135     3.0556     2.9499 
   H  21    1.4332     2.4267     2.6368     0.5870     2.9499     3.0557 
   H  22    4.1713     5.1332     1.9445     2.9379     1.5279     0.7848 
   H  23    4.0024     4.9969     2.4531     2.7884     2.1652     1.5278 
   H  24    3.3533     4.0601     0.3800     2.4522     0.8135     1.6022 
   H  25    4.0750     5.0675     3.3110     2.9813     3.1164     2.5410 
   H  26    4.0601     5.0104     3.9666     3.1408     3.8564     3.3548 
   H  27    3.1879     4.1339     3.5064     2.3258     3.5193     3.1810 
   H  28    2.0403     2.4825     1.8332     1.7875     2.4199     3.0828 
   H  29    2.6009     2.7431     2.4522     2.6200     3.0231     3.7599 
   H  30    3.2567     3.5505     2.0437     2.9703     2.5475     3.3355 
   H  31    4.0478     4.5067     1.7270     3.4558     2.0228     2.8002 
   H  32    4.6200     5.1927     1.7320     3.8389     1.7577     2.4187 
   H  33    4.0477     4.7390     0.9137     3.1297     0.8859     1.5992 
   H  34    1.1766     0.6200     4.3935     2.3868     4.8915     5.2512 
   H  35    1.6200     0.6200     4.5380     2.8292     5.0842     5.5540 
   H  36    1.1766     0.6200     3.6980     2.2092     4.2564     4.7701 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6309     0.0000 
   H  21    2.2128     0.7971     0.0000 
   H  22    1.3134     2.6463     2.9532     0.0000 
   H  23    0.5870     2.1562     2.6464     0.7970     0.0000 
   H  24    3.0000     3.2087     2.8967     2.2846     2.8250     0.0000 
   H  25    0.6949     1.9300     2.6420     1.8216     1.0254     3.6909 
   H  26    1.4158     1.8777     2.6726     2.6726     1.8778     4.3434 
   H  27    1.3470     1.0254     1.8216     2.6420     1.9300     3.8671 
   H  28    3.6942     3.0473     2.3746     3.5475     3.7891     1.7346 
   H  29    4.5539     3.9062     3.2033     4.3067     4.6161     2.2400 
   H  30    4.4823     4.1525     3.5508     3.9865     4.4319     1.7346 
   H  31    4.3470     4.4318     3.9865     3.5507     4.1525     1.3470 
   H  32    4.2100     4.6160     4.3066     3.2032     3.9061     1.4157 
   H  33    3.3349     3.7891     3.5475     2.3746     3.0473     0.6949 
   H  34    4.6614     3.1077     2.4516     5.3200     5.0925     4.4823 
   H  35    5.2400     3.7774     3.0448     5.7361     5.6145     4.5539 
   H  36    4.6614     3.3425     2.5566     5.0166     4.9773     3.6942 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    4.3510     4.7316     4.0019     0.0000 
   H  29    5.2181     5.6084     4.8733     0.8768     0.0000 
   H  30    5.1724     5.6842     5.0374     1.2400     0.8768     0.0000 
   H  31    5.0373     5.6842     5.1724     2.0379     1.9721     1.1121 
   H  32    4.8732     5.6083     5.2180     2.7144     2.8059     1.9721 
   H  33    4.0019     4.7316     4.3510     2.3520     2.7145     2.0379 
   H  34    5.0373     4.8733     4.0019     3.0000     3.3363     4.1208 
   H  35    5.6842     5.6083     4.7316     2.8995     3.0000     3.8536 
   H  36    5.1724     5.2181     4.3511     2.0235     2.1650     3.0000 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8768     0.0000 
   H  34    5.0374     5.6842     5.1724     0.0000 
   H  35    4.8733     5.6083     5.2181     0.8768     0.0000 
   H  36    4.0019     4.7315     4.3510     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4612370503
   O   2   -0.2511563485
   C   3   -0.0014926614
   C   4    0.1063342024
   C   5   -0.0463744340
   C   6   -0.0405200245
   C   7   -0.0128110711
   C   8   -0.0499694131
   C   9   -0.0405335042
   C  10   -0.0622990706
   C  11   -0.0622977656
   C  12   -0.0622977656
   C  13    0.3042143737
   C  14    0.0332407437
   H  15    0.0338899672
   H  16    0.0736565839
   H  17    0.0269251228
   H  18    0.0269251228
   H  19    0.0299276202
   H  20    0.0303444901
   H  21    0.0303444901
   H  22    0.0267966708
   H  23    0.0267966708
   H  24    0.0299290622
   H  25    0.0232431029
   H  26    0.0232431029
   H  27    0.0232431029
   H  28    0.0232431663
   H  29    0.0232431663
   H  30    0.0232431663
   H  31    0.0232431663
   H  32    0.0232431663
   H  33    0.0232431663
   H  34    0.0341585606
   H  35    0.0341585606
   H  36    0.0341585606


BOND ANGLES
   4    1   13   C3   O3   C2    120.001
   4    3    5   C3   C3   C3    119.998
   4    3    9   C3   C3   C3    120.001
   4    3   15   C3   C3   HC    179.974
   5    3    9   C3   C3   C3    120.001
   5    3   15   C3   C3   HC     59.998
   9    3   15   C3   C3   HC     60.002
   1    4    3   O3   C3   C3    119.998
   1    4    7   O3   C3   C3    120.001
   1    4   16   O3   C3   HC     59.998
   3    4    7   C3   C3   C3    120.001
   3    4   16   C3   C3   HC    179.974
   7    4   16   C3   C3   HC     60.002
   3    5    8   C3   C3   C3    119.998
   3    5   17   C3   C3   HC     79.995
   3    5   18   C3   C3   HC    160.004
   8    5   17   C3   C3   HC    160.007
   8    5   18   C3   C3   HC     79.998
  17    5   18   HC   C3   HC     80.009
   7    6    8   C3   C3   C3    120.001
   7    6   10   C3   C3   C3    120.001
   7    6   19   C3   C3   HC    179.974
   8    6   10   C3   C3   C3    119.999
   8    6   19   C3   C3   HC     59.999
  10    6   19   C3   C3   HC     59.999
   4    7    6   C3   C3   C3    120.001
   4    7   20   C3   C3   HC    160.002
   4    7   21   C3   C3   HC     80.004
   6    7   20   C3   C3   HC     79.997
   6    7   21   C3   C3   HC    159.996
  20    7   21   HC   C3   HC     79.999
   5    8    6   C3   C3   C3    120.001
   5    8   22   C3   C3   HC     80.003
   5    8   23   C3   C3   HC    159.993
   6    8   22   C3   C3   HC    159.996
   6    8   23   C3   C3   HC     80.006
  22    8   23   HC   C3   HC     79.990
   3    9   11   C3   C3   C3    119.999
   3    9   12   C3   C3   C3    120.001
   3    9   24   C3   C3   HC     59.999
  11    9   12   C3   C3   C3    120.001
  11    9   24   C3   C3   HC     59.999
  12    9   24   C3   C3   HC    179.974
   6   10   25   C3   C3   HC     89.999
   6   10   26   C3   C3   HC    179.974
   6   10   27   C3   C3   HC     90.001
  25   10   26   HC   C3   HC     90.005
  25   10   27   HC   C3   HC    179.974
  26   10   27   HC   C3   HC     89.995
   9   11   31   C3   C3   HC     90.001
   9   11   32   C3   C3   HC    179.974
   9   11   33   C3   C3   HC     89.999
  31   11   32   HC   C3   HC     90.000
  31   11   33   HC   C3   HC    179.974
  32   11   33   HC   C3   HC     90.000
   9   12   28   C3   C3   HC     90.000
   9   12   29   C3   C3   HC    179.974
   9   12   30   C3   C3   HC     90.000
  28   12   29   HC   C3   HC     90.000
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     90.000
   1   13    2   O3   C2   O2    119.999
   1   13   14   O3   C2   C3    120.001
   2   13   14   O2   C2   C3    120.001
  13   14   34   C2   C3   HC     90.000
  13   14   35   C2   C3   HC    179.974
  13   14   36   C2   C3   HC     90.000
  34   14   35   HC   C3   HC     90.000
  34   14   36   HC   C3   HC    179.974
  35   14   36   HC   C3   HC     90.000


TORSION ANGLES
  13    1    4    3    179.974
  13    1    4    7      0.026
  13    1    4   16      0.026
   4    1   13    2      0.026
   4    1   13   14    179.974
   5    3    4    1    179.974
   5    3    4    7      0.026
   5    3    4   16    179.974
   9    3    4    1      0.026
   9    3    4    7    179.974
   9    3    4   16      0.026
  15    3    4    1    179.974
  15    3    4    7      0.026
  15    3    4   16    179.974
   4    3    5    8      0.026
   4    3    5   17    179.974
   4    3    5   18    179.974
   9    3    5    8    179.974
   9    3    5   17      0.026
   9    3    5   18      0.026
  15    3    5    8    179.974
  15    3    5   17      0.026
  15    3    5   18      0.026
   4    3    9   11    179.974
   4    3    9   12      0.026
   4    3    9   24    179.974
   5    3    9   11      0.026
   5    3    9   12    179.974
   5    3    9   24      0.026
  15    3    9   11      0.026
  15    3    9   12    179.974
  15    3    9   24      0.026
   1    4    7    6    179.974
   1    4    7   20      0.026
   1    4    7   21      0.026
   3    4    7    6      0.026
   3    4    7   20    179.974
   3    4    7   21    179.974
  16    4    7    6    179.974
  16    4    7   20      0.026
  16    4    7   21      0.026
   3    5    8    6      0.026
   3    5    8   22    179.974
   3    5    8   23    179.974
  17    5    8    6    179.974
  17    5    8   22      0.026
  17    5    8   23      0.026
  18    5    8    6    179.974
  18    5    8   22      0.026
  18    5    8   23      0.026
   8    6    7    4      0.026
   8    6    7   20    179.974
   8    6    7   21    179.974
  10    6    7    4    179.974
  10    6    7   20      0.026
  10    6    7   21      0.026
  19    6    7    4    180.000
  19    6    7   20    180.000
  19    6    7   21    180.000
   7    6    8    5      0.026
   7    6    8   22    179.974
   7    6    8   23    179.974
  10    6    8    5    179.974
  10    6    8   22      0.026
  10    6    8   23      0.026
  19    6    8    5    179.974
  19    6    8   22      0.026
  19    6    8   23      0.026
   7    6   10   25    179.974
   7    6   10   26      0.026
   7    6   10   27      0.026
   8    6   10   25      0.026
   8    6   10   26    179.974
   8    6   10   27    179.974
  19    6   10   25      0.026
  19    6   10   26    179.974
  19    6   10   27    179.974
   3    9   11   31    179.974
   3    9   11   32      0.026
   3    9   11   33      0.026
  12    9   11   31      0.026
  12    9   11   32    179.974
  12    9   11   33    179.974
  24    9   11   31    179.974
  24    9   11   32      0.026
  24    9   11   33      0.026
   3    9   12   28      0.026
   3    9   12   29    180.000
   3    9   12   30    179.974
  11    9   12   28    179.974
  11    9   12   29    180.000
  11    9   12   30      0.026
  24    9   12   28    180.000
  24    9   12   29    180.000
  24    9   12   30    180.000
   1   13   14   34    179.974
   1   13   14   35    180.000
   1   13   14   36      0.026
   2   13   14   34      0.026
   2   13   14   35    180.000
   2   13   14   36    179.974


CHIRAL ATOMS
   2   13   14   36    179.974
   2   13   14   36    179.974
   2   13   14   36    179.974