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(1,7,7-trimethylnorbornan-2-yl) acetate
(1,7,7-trimethylnorbornan-2-yl) acetate ID: AN-19137
CAS:5655-61-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C1C2(C(C(C1)CC2)(C)C)C)C(=O)C	6448
FORMULA: C12H20O2
MASS: 196.2860
EXACT MASS: 196.1463299
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    2.7979     3.9658     0.0000 
   C   4    4.1967     4.7080     2.0062     0.0000 
   C   5    3.6955     4.6428     1.0000     1.2280     0.0000 
   C   6    1.0000     1.9999     2.0000     3.2042     2.7979     0.0000 
   C   7    4.0089     5.5479     1.9828     3.5587     2.3344     3.5722 
   C   8    1.8477     1.9911     2.2361     2.7229     2.7229     1.0000 
   C   9    4.6241     6.0076     2.1010     3.1033     1.9829     4.0089 
   C  10    2.0000     3.4495     1.0000     2.9226     1.9999     1.4737 
   C  11    5.1686     5.5431     2.9667     1.0001     2.0758     4.1707 
   C  12    4.3626     4.4904     2.7355     1.0000     2.1571     3.3726 
   C  13    1.0000     1.0000     3.7003     4.8540     4.5299     1.7320 
   C  14    1.7321     1.7321     4.5300     5.8230     5.4175     2.6457 
   H  15    3.2309     4.3494     0.4364     1.7667     0.6199     2.4092 
   H  16    0.9539     2.4278     1.8535     3.4122     2.7817     0.6200 
   H  17    3.6644     5.2867     2.1032     3.9018     2.6788     3.3693 
   H  18    4.5306     6.1140     2.6011     4.0976     2.8875     4.1558 
   H  19    2.4439     2.2622     2.5383     2.5347     2.8142     1.6190 
   H  20    1.7316     1.4059     2.8120     3.3061     3.3416     1.1954 
   H  21    5.0777     6.5298     2.6822     3.7015     2.6011     4.5307 
   H  22    5.1019     6.3973     2.4344     3.0124     2.0516     4.4140 
   H  23    1.6219     2.8951     1.1766     2.7801     2.0939     0.8958 
   H  24    1.6220     3.2449     1.6200     3.5138     2.6200     1.4291 
   H  25    2.4776     4.0231     1.1766     3.1818     2.0939     2.0761 
   H  26    4.9613     5.1070     3.1359     1.1767     2.4041     3.9663 
   H  27    4.5735     4.4640     3.2606     1.6200     2.7582     3.6145 
   H  28    3.7708     3.8749     2.4292     1.1766     2.0727     2.7903 
   H  29    5.3346     5.8813     2.8886     1.1767     1.9125     4.3524 
   H  30    5.7760     6.0859     3.5730     1.6201     2.6551     4.7768 
   H  31    5.0735     5.2565     3.1666     1.1767     2.3935     4.0760 
   H  32    2.1115     1.5201     4.8716     5.9934     5.7062     2.9083 
   H  33    2.2900     2.2901     5.0753     6.4284     5.9855     3.2379 
   H  34    1.5200     2.1115     4.2517     5.7149     5.1870     2.5120 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.1117     0.0000 
   C   9    1.0000     4.3363     0.0000 
   C  10    2.1009     2.1415     2.6261     0.0000 
   C  11    4.3089     3.5950     3.6820     3.9107     0.0000 
   C  12    4.4818     2.6275     4.0914     3.5090     1.1755     0.0000 
   C  13    5.0080     2.2127     5.6028     2.9772     5.7776     4.8402 
   C  14    5.6028     3.2110     6.3010     3.7003     6.7603     5.8383 
   H  15    1.9164     2.5438     1.8301     1.4130     2.6746     2.6046 
   H  16    3.1338     1.5906     3.6887     1.0642     4.4066     3.7358 
   H  17    0.6200     4.0368     1.6185     1.9159     4.7254     4.7679 
   H  18    0.6201     4.7256     1.1994     2.6822     4.7896     5.0443 
   H  19    4.4930     0.6200     4.5986     2.6394     3.2987     2.2284 
   H  20    4.6238     0.6200     4.9114     2.5785     4.1391     3.1073 
   H  21    1.1535     4.9166     0.6200     3.1020     4.2280     4.6950 
   H  22    1.6185     4.6280     0.6200     3.1055     3.4349     4.0122 
   H  23    2.6900     1.5297     3.1175     0.6200     3.7798     3.2055 
   H  24    2.3911     2.3094     3.0725     0.6200     4.5081     4.0388 
   H  25    1.5364     2.7570     2.2007     0.6200     4.1316     3.8884 
   H  26    4.7301     3.2453     4.2192     3.9860     0.7662     0.6200 
   H  27    5.0688     2.7552     4.7066     3.9567     1.6196     0.6200 
   H  28    4.3092     2.0110     4.0555     3.0832     1.7163     0.6200 
   H  29    3.9689     3.8989     3.2479     3.8769     0.6200     1.7162 
   H  30    4.8198     4.1646     4.1227     4.5259     0.6200     1.6196 
   H  31    4.7064     3.3785     4.1636     4.0405     0.6200     0.7662 
   H  32    6.0861     3.3003     6.7344     4.1115     6.8936     5.9055 
   H  33    6.0256     3.8303     6.7720     4.2060     7.3719     6.4574 
   H  34    5.1488     3.2400     5.9010     3.3539     6.6821     5.8365 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   H  15    4.1225     4.9628     0.0000 
   H  16    1.9143     2.6815     2.2888     0.0000 
   H  17    4.6612     5.1771     2.1634     2.8603     0.0000 
   H  18    5.5301     6.0695     2.5142     3.6889     0.8957     0.0000 
   H  19    2.6871     3.6841     2.7698     2.1996     4.4846     5.1127 
   H  20    1.8089     2.8003     3.1417     1.8106     4.4942     5.2291 
   H  21    6.0695     6.7154     2.4379     4.1640     1.7273     1.0001 
   H  22    6.0622     6.8041     2.0846     4.1532     2.2378     1.7392 
   H  23    2.5338     3.3539     1.6089     0.6880     2.5349     3.2840 
   H  24    2.6219     3.2346     2.0300     0.8420     2.0514     2.9093 
   H  25    3.4750     4.1115     1.4743     1.6001     1.2977     2.0911 
   H  26    5.4579     6.4555     2.9341     4.3003     5.0781     5.2579 
   H  27    4.9344     5.9331     3.1716     4.0490     5.3285     5.6405 
   H  28    4.2230     5.2219     2.3934     3.1919     4.5220     4.9005 
   H  29    6.0234     6.9855     2.5324     4.5069     4.4386     4.4014 
   H  30    6.3618     7.3498     3.2646     5.0242     5.2668     5.2686 
   H  31    5.5901     6.5861     2.9433     4.3924     5.0722     5.2228 
   H  32    1.1766     0.6200     5.2962     3.0592     5.6908     6.5770 
   H  33    1.6200     0.6199     5.5106     3.2218     5.5636     6.4593 
   H  34    1.1766     0.6200     4.6881     2.4063     4.6891     5.5848 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8924     0.0000 
   H  21    5.2004     5.4800     0.0000 
   H  22    4.8194     5.2256     0.8575     0.0000 
   H  23    2.0536     1.9595     3.6349     3.5403     0.0000 
   H  24    2.8801     2.6215     3.4832     3.5991     0.8768     0.0000 
   H  25    3.2380     3.1979     2.6078     2.7429     1.2400     0.8769 
   H  26    2.8458     3.7267     4.7977     4.0488     3.7378     4.5439 
   H  27    2.2507     3.1415     5.3122     4.6321     3.5859     4.4469 
   H  28    1.6130     2.4880     4.6730     4.0708     2.7108     3.5701 
   H  29    3.6831     4.4775     3.7568     2.9332     3.8448     4.4922 
   H  30    3.8273     4.6884     4.6334     3.8068     4.3996     5.1257 
   H  31    2.9944     3.8711     4.7336     3.9702     3.8157     4.6082 
   H  32    3.6947     2.8036     7.1773     7.2120     3.7003     3.6979 
   H  33    4.3029     3.4174     7.1568     7.2951     3.9047     3.7003 
   H  34    3.7766     2.9311     6.2806     6.4302     3.0942     2.8319 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.3099     0.0000 
   H  27    4.3843     0.8767     0.0000 
   H  28    3.5261     1.2400     0.8768     0.0000 
   H  29    4.0059     1.3832     2.2176     2.1787     0.0000 
   H  30    4.7308     1.0474     1.9043     2.2176     0.8768     0.0000 
   H  31    4.3430     0.1724     1.0474     1.3832     1.2400     0.8768 
   H  32    4.5700     6.5255     5.9356     5.2855     7.1677     7.4645 
   H  33    4.5719     7.0742     6.5524     5.8413     7.5868     7.9637 
   H  34    3.7003     6.4445     5.9949     5.2313     6.8546     7.2861 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    6.6661     0.0000 
   H  33    7.2041     0.8768     0.0000 
   H  34    6.5638     1.2400     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4609555717
   O   2   -0.2511562251
   C   3    0.0103746264
   C   4   -0.0231960543
   C   5   -0.0318911784
   C   6    0.1091508069
   C   7   -0.0434859898
   C   8   -0.0117908859
   C   9   -0.0489619663
   C  10   -0.0556869011
   C  11   -0.0589434873
   C  12   -0.0589434873
   C  13    0.3042229639
   C  14    0.0332408697
   H  15    0.0307282174
   H  16    0.0739403918
   H  17    0.0271929105
   H  18    0.0271929105
   H  19    0.0303797142
   H  20    0.0303797142
   H  21    0.0268308074
   H  22    0.0268308074
   H  23    0.0236391181
   H  24    0.0236391181
   H  25    0.0236391181
   H  26    0.0235256615
   H  27    0.0235256615
   H  28    0.0235256615
   H  29    0.0235256615
   H  30    0.0235256615
   H  31    0.0235256615
   H  32    0.0341585611
   H  33    0.0341585611
   H  34    0.0341585611


BOND ANGLES
   6    1   13   C3   O3   C2    119.999
   4    3    6   C3   C3   C3    106.221
   4    3    7   C3   C3   C3    126.278
   4    3   10   C3   C3   C3    151.223
   6    3    7   C3   C3   C3    127.501
   6    3   10   C3   C3   C3     45.001
   7    3   10   C3   C3   C3     82.499
   3    4    5   C3   C3   C3     23.079
   3    4   11   C3   C3   C3    160.224
   3    4   12   C3   C3   C3    127.782
   5    4   11   C3   C3   C3    137.145
   5    4   12   C3   C3   C3    150.861
  11    4   12   C3   C3   C3     71.994
   4    5    8   C3   C3   C3     76.968
   4    5    9   C3   C3   C3    149.356
   4    5   15   C3   C3   HC    143.809
   8    5    9   C3   C3   C3    133.676
   8    5   15   C3   C3   HC     66.841
   9    5   15   C3   C3   HC     66.836
   1    6    3   O3   C3   C3    134.999
   1    6    8   O3   C3   C3    135.000
   1    6   16   O3   C3   HC     67.503
   3    6    8   C3   C3   C3     90.001
   3    6   16   C3   C3   HC     67.496
   8    6   16   C3   C3   HC    157.497
   3    7    9   C3   C3   C3     82.505
   3    7   17   C3   C3   HC     92.504
   3    7   18   C3   C3   HC    175.003
   9    7   17   C3   C3   HC    175.009
   9    7   18   C3   C3   HC     92.498
  17    7   18   HC   C3   HC     92.493
   5    8    6   C3   C3   C3     83.824
   5    8   19   C3   C3   HC     92.054
   5    8   20   C3   C3   HC    175.883
   6    8   19   C3   C3   HC    175.878
   6    8   20   C3   C3   HC     92.059
  19    8   20   HC   C3   HC     92.063
   5    9    7   C3   C3   C3     97.494
   5    9   21   C3   C3   HC    174.998
   5    9   22   C3   C3   HC     87.497
   7    9   21   C3   C3   HC     87.508
   7    9   22   C3   C3   HC    175.009
  21    9   22   HC   C3   HC     87.501
   3   10   23   C3   C3   HC     90.006
   3   10   24   C3   C3   HC    179.974
   3   10   25   C3   C3   HC     90.003
  23   10   24   HC   C3   HC     89.991
  23   10   25   HC   C3   HC    179.974
  24   10   25   HC   C3   HC     90.000
   4   11   29   C3   C3   HC     89.999
   4   11   30   C3   C3   HC    179.974
   4   11   31   C3   C3   HC     90.001
  29   11   30   HC   C3   HC     90.000
  29   11   31   HC   C3   HC    179.974
  30   11   31   HC   C3   HC     90.000
   4   12   26   C3   C3   HC     90.011
   4   12   27   C3   C3   HC    179.974
   4   12   28   C3   C3   HC     89.998
  26   12   27   HC   C3   HC     89.992
  26   12   28   HC   C3   HC    179.974
  27   12   28   HC   C3   HC     90.000
   1   13    2   O3   C2   O2    120.001
   1   13   14   O3   C2   C3    119.997
   2   13   14   O2   C2   C3    120.002
  13   14   32   C2   C3   HC     89.996
  13   14   33   C2   C3   HC    179.974
  13   14   34   C2   C3   HC     89.995
  32   14   33   HC   C3   HC     89.998
  32   14   34   HC   C3   HC    179.974
  33   14   34   HC   C3   HC     90.011


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


CHIRAL ATOMS
   2   13   14   34    179.974
   2   13   14   34    179.974
   2   13   14   34    179.974