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2-Methylideneadamantane
2-Methylideneadamantane ID: API-42720
CAS:875-72-9
Supplier:APIchem

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SMILES:C12CC3CC(C1)C(=C)C(C2)C3	ChemMol.com
FORMULA: C11H16
MASS: 148.2447
EXACT MASS: 148.1252005
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.6724     0.0000 
   C   3    1.6724     1.6724     0.0000 
   C   4    2.0062     1.5881     0.4587     0.0000 
   C   5    0.9656     0.9655     1.9311     2.0723     0.0000 
   C   6    0.9656     1.9311     0.9655     1.4081     1.6724     0.0000 
   C   7    1.0863     1.6447     0.6272     1.0453     1.5681     0.3838 
   C   8    1.7511     0.8893     0.8893     0.7036     1.5191     1.5191 
   C   9    2.3699     1.1036     1.3913     1.0235     1.9776     2.1515 
   C  10    2.5550     2.5552     0.9661     0.9831     2.8972     1.6727 
   C  11    3.5532     3.4294     1.9492     1.8500     3.8717     2.6513 
   H  12    0.6200     2.2309     2.2309     2.5970     1.3840     1.3840 
   H  13    2.1682     0.6199     2.2722     2.1347     1.2920     2.5392 
   H  14    2.6219     1.9603     1.0405     0.6200     2.6046     2.0059 
   H  15    2.2088     1.7318     0.6200     0.2038     2.2636     1.5840 
   H  16    1.5626     1.0530     2.4389     2.4985     0.6200     2.2855 
   H  17    1.0529     1.5625     2.4388     2.6378     0.6200     1.9724 
   H  18    1.0530     2.4388     1.5626     2.0151     1.9725     0.6200 
   H  19    1.5626     2.4389     1.0530     1.4976     2.2855     0.6200 
   H  20    1.0837     2.1837     1.1436     1.5987     1.8778     0.2554 
   H  21    1.6387     2.1640     0.6217     1.0496     2.1871     0.6978 
   H  22    2.2788     1.4475     0.9262     0.4863     2.1384     1.8263 
   H  23    2.2788     0.9262     1.4475     1.1222     1.8263     2.1384 
   H  24    2.8991     1.7225     1.6278     1.1764     2.5880     2.5260 
   H  25    2.7897     1.2452     2.0062     1.6424     2.2091     2.7119 
   H  26    3.8747     3.9516     2.3772     2.3638     4.3053     2.9277 
   H  27    3.9250     3.5409     2.2613     2.0418     4.1139     3.0822 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.1451     0.0000 
   C   9    1.7712     0.6458     0.0000 
   C  10    1.4693     1.6827     1.9358     0.0000 
   C  11    2.4684     2.5400     2.6096     1.0000     0.0000 
   H  12    1.6136     2.3711     2.9879     3.0507     4.0349     0.0000 
   H  13    2.2631     1.4336     1.4162     3.1161     3.9396     2.6661 
   H  14    1.6560     1.1068     1.0477     1.0147     1.5621     3.2164 
   H  15    1.2311     0.8427     1.0389     0.9014     1.6978     2.7973 
   H  16    2.1522     1.8548     2.1565     3.3957     4.3404     1.8863 
   H  17    1.9761     2.1271     2.5974     3.3955     4.3875     1.1702 
   H  18    1.0036     2.1271     2.7652     2.1248     3.0447     1.1703 
   H  19    0.7953     1.8548     2.4274     1.3596     2.2505     1.8863 
   H  20    0.6199     1.7643     2.3905     1.7310     2.6785     1.3993 
   H  21    0.6200     1.4792     2.0124     0.9927     1.9562     2.0813 
   H  22    1.4466     0.6200     0.5952     1.3411     2.0475     2.8924 
   H  23    1.7651     0.6200     0.1913     2.0675     2.7776     2.8924 
   H  24    2.1440     1.1503     0.6200     1.8506     2.3000     3.5188 
   H  25    2.3401     1.1951     0.6200     2.5292     3.1202     3.3914 
   H  26    2.8147     3.0663     3.1958     1.4158     0.6200     4.2977 
   H  27    2.8446     2.6711     2.5873     1.4158     0.6200     4.4502 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.4115     0.0000 
   H  15    2.2527     0.4250     0.0000 
   H  16    1.0408     2.9607     2.6727     0.0000 
   H  17    1.7721     3.1953     2.8353     0.7970     0.0000 
   H  18    3.0217     2.5981     2.1820     2.5888     2.0965     0.0000 
   H  19    3.0579     1.9975     1.6185     2.8936     2.5887     0.7970 
   H  20    2.7895     2.1767     1.7621     2.4960     2.1252     0.4221 
   H  21    2.7816     1.5411     1.1626     2.7645     2.5865     1.1421 
   H  22    1.9017     0.5146     0.4504     2.4598     2.7434     2.4444 
   H  23    1.2256     1.2191     1.1661     1.9772     2.4444     2.7435 
   H  24    1.9811     0.8370     1.0786     2.7748     3.2078     3.1453 
   H  25    1.2632     1.5778     1.6444     2.2153     2.8066     3.3134 
   H  26    4.4882     2.1538     2.2356     4.8114     4.7814     3.2204 
   H  27    3.9861     1.5825     1.8545     4.5219     4.6705     3.5365 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.4917     0.0000 
   H  21    0.4570     0.7390     0.0000 
   H  22    1.9772     2.0379     1.5335     0.0000 
   H  23    2.4598     2.3842     2.0622     0.7400     0.0000 
   H  24    2.6741     2.7416     2.2247     0.7048     0.7982     0.0000 
   H  25    3.0312     2.9588     2.6256     1.1942     0.5756     0.8600 
   H  26    2.4310     2.9029     2.2368     2.6190     3.3568     2.9146 
   H  27    2.7572     3.1466     2.4084     2.0972     2.7719     2.1518 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    3.7247     0.0000 
   H  27    3.0095     1.0740     0.0000 



ATOMIC CHARGES
   C   1   -0.0397138344
   C   2   -0.0397138344
   C   3   -0.0193862089
   C   4   -0.0193862089
   C   5   -0.0472908507
   C   6   -0.0436304324
   C   7   -0.0436304324
   C   8   -0.0436304324
   C   9   -0.0436304324
   C  10   -0.0704063141
   C  11   -0.0989193357
   H  12    0.0301218842
   H  13    0.0301218842
   H  14    0.0345764310
   H  15    0.0345764310
   H  16    0.0270599247
   H  17    0.0270599247
   H  18    0.0273633555
   H  19    0.0273633555
   H  20    0.0273633555
   H  21    0.0273633555
   H  22    0.0273633555
   H  23    0.0273633555
   H  24    0.0273633555
   H  25    0.0273633555
   H  26    0.0534574965
   H  27    0.0534574965


BOND ANGLES
   5    1    6   C3   C3   C3    119.998
   5    1    7   C3   C3   C3     99.508
   5    1   12   C3   C3   HC    120.001
   6    1    7   C3   C3   C3     20.490
   6    1   12   C3   C3   HC    120.001
   7    1   12   C3   C3   HC    140.491
   5    2    8   C3   C3   C3    109.906
   5    2    9   C3   C3   C3    145.720
   5    2   13   C3   C3   HC    107.140
   8    2    9   C3   C3   C3     35.814
   8    2   13   C3   C3   HC    142.954
   9    2   13   C3   C3   HC    107.140
   6    3    8   C3   C3   C3    109.906
   6    3   10   C3   C3   C2    119.983
   6    3   15   C3   C3   HC    174.957
   8    3   10   C3   C3   C2    130.111
   8    3   15   C3   C3   HC     65.051
  10    3   15   C2   C3   HC     65.060
   7    4    9   C3   C3   C3    117.764
   7    4   10   C3   C3   C2     92.781
   7    4   14   C3   C3   HC    167.508
   9    4   10   C3   C3   C2    149.455
   9    4   14   C3   C3   HC     74.727
  10    4   14   C2   C3   HC     74.727
   1    5    2   C3   C3   C3    120.001
   1    5   16   C3   C3   HC    159.993
   1    5   17   C3   C3   HC     79.995
   2    5   16   C3   C3   HC     80.006
   2    5   17   C3   C3   HC    160.004
  16    5   17   HC   C3   HC     79.998
   1    6    3   C3   C3   C3    120.001
   1    6   18   C3   C3   HC     80.003
   1    6   19   C3   C3   HC    159.993
   3    6   18   C3   C3   HC    159.996
   3    6   19   C3   C3   HC     80.006
  18    6   19   HC   C3   HC     79.990
   1    7    4   C3   C3   C3    140.491
   1    7   20   C3   C3   HC     73.168
   1    7   21   C3   C3   HC    146.339
   4    7   20   C3   C3   HC    146.341
   4    7   21   C3   C3   HC     73.170
  20    7   21   HC   C3   HC     73.171
   2    8    3   C3   C3   C3    140.188
   2    8   22   C3   C3   HC    146.545
   2    8   23   C3   C3   HC     73.267
   3    8   22   C3   C3   HC     73.267
   3    8   23   C3   C3   HC    146.545
  22    8   23   HC   C3   HC     73.278
   2    9    4   C3   C3   C3     96.516
   2    9   24   C3   C3   HC    175.655
   2    9   25   C3   C3   HC     87.836
   4    9   24   C3   C3   HC     87.829
   4    9   25   C3   C3   HC    175.648
  24    9   25   HC   C3   HC     87.819
   3   10    4   C3   C2   C3     27.202
   3   10   11   C3   C2   C2    164.983
   4   10   11   C3   C2   C2    137.781
  10   11   26   C2   C2   HC    119.998
  10   11   27   C2   C2   HC    119.998
  26   11   27   HC   C2   HC    120.005


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


CHIRAL ATOMS
   4   10   11   27      0.026
   4   10   11   27      0.026
   4   10   11   27      0.026
   4   10   11   27      0.026