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6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde
6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde ID: AN-23708
CAS:564-94-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=CC1=CCC2C(C1C2)(C)C	61130
FORMULA: C10H14O
MASS: 150.2176
EXACT MASS: 150.1044651
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    4.7166     0.0000 
   C   3    4.5052     1.9829     0.0000 
   C   4    3.5554     1.8477     1.0001     0.0000 
   C   5    5.0943     3.1827     1.2280     2.0063     0.0000 
   C   6    3.0609     4.1951     2.7255     2.3495     2.5863     0.0000 
   C   7    1.7321     3.5129     2.8457     1.9753     3.3623     1.6181 
   C   8    4.7497     1.0001     2.9319     2.5814     4.1512     4.8443 
   C   9    5.7145     1.0001     2.5396     2.7104     3.5973     5.0432 
   C  10    2.0885     4.3218     3.2526     2.5876     3.4118     1.0001 
   C  11    1.0000     3.7284     3.5601     2.5876     4.2555     2.5877 
   H  12    5.1086     1.9953     0.6200     1.5668     1.2982     3.2882 
   H  13    3.2051     1.7012     1.5653     0.6200     2.6260     2.6235 
   H  14    5.7009     3.3730     1.5717     2.4861     0.6200     3.1884 
   H  15    5.0272     3.7079     1.7252     2.3138     0.6199     2.2614 
   H  16    3.6794     4.3961     2.7123     2.5646     2.2946     0.6200 
   H  17    3.1587     4.8109     3.3270     2.9672     3.0748     0.6200 
   H  18    4.1366     1.1767     2.8354     2.2870     4.0613     4.4289 
   H  19    4.8743     1.6200     3.5344     3.1117     4.7582     5.3018 
   H  20    5.3645     1.1767     3.1498     2.9776     4.3290     5.2999 
   H  21    5.7109     1.1767     3.0176     3.0208     4.1363     5.3700 
   H  22    6.3335     1.6200     3.0025     3.2845     3.9608     5.5942 
   H  23    5.7849     1.1766     2.1360     2.5171     3.0890     4.7750 
   H  24    1.9695     4.9018     3.8715     3.1981     3.9835     1.4537 
   H  25    1.4158     3.3643     3.5227     2.5230     4.3691     3.0317 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.8694     0.0000 
   C   9    4.4917     1.4143     0.0000 
   C  10    1.0000     4.7883     5.2620     0.0000 
   C  11    1.0000     3.8249     4.7280     1.7821     0.0000 
   H  12    3.4627     2.9933     2.3021     3.8630     4.1516     0.0000 
   H  13    1.8219     2.2230     2.6705     2.6280     2.2081     2.0680 
   H  14    3.9698     4.3685     3.6201     4.0302     4.8449     1.3796 
   H  15    3.3135     4.6501     4.1869     3.1812     4.2683     1.9011 
   H  16    2.2095     5.1337     5.1697     1.6061     3.1935     3.2090 
   H  17    1.9881     5.4405     5.6632     1.1034     2.8725     3.8751 
   H  18    3.3346     0.6200     1.9039     4.2833     3.2241     3.0244 
   H  19    4.1962     0.6200     1.9038     5.1543     4.0108     3.6125 
   H  20    4.4265     0.6201     1.0698     5.3177     4.4312     3.0889 
   H  21    4.6445     1.0698     0.6201     5.4852     4.7508     2.8549 
   H  22    5.1026     1.9039     0.6200     5.8548     5.3477     2.6685 
   H  23    4.4213     1.9038     0.6200     5.1047     4.7860     1.7938 
   H  24    1.4537     5.3176     5.8548     0.6200     1.9763     4.4805 
   H  25    1.4157     3.3356     4.3522     2.3266     0.6199     4.0765 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.0951     0.0000 
   H  15    2.9224     1.0298     0.0000 
   H  16    2.9502     2.8558     1.8580     0.0000 
   H  17    3.2175     3.6531     2.6688     0.8156     0.0000 
   H  18    1.8219     4.3609     4.5038     4.7720     5.0070     0.0000 
   H  19    2.6862     4.9866     5.2450     5.6318     5.8826     0.8768 
   H  20    2.7080     4.4632     4.8716     5.5414     5.9075     1.2400 
   H  21    2.8575     4.2010     4.7092     5.5541     5.9865     1.6640 
   H  22    3.2806     3.8963     4.5693     5.6848     6.2137     2.4531 
   H  23    2.6203     3.0548     3.6949     4.8345     5.3920     2.2911 
   H  24    3.2014     4.5980     3.7076     1.9905     1.2859     4.7883 
   H  25    2.0295     4.9277     4.4673     3.6122     3.3867     2.7213 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.4142     0.5374     0.0000 
   H  22    2.2911     1.4143     0.8769     0.0000 
   H  23    2.4531     1.6640     1.2400     0.8768     0.0000 
   H  24    5.6495     5.8649     6.0562     6.4527     5.7138     0.0000 
   H  25    3.4658     3.9518     4.3112     4.9670     4.4793     2.5802 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.2960337996
   C   2   -0.0248637862
   C   3   -0.0313196282
   C   4   -0.0074462868
   C   5   -0.0419906775
   C   6   -0.0307449729
   C   7   -0.0084874324
   C   8   -0.0589962369
   C   9   -0.0589962369
   C  10   -0.0772339904
   C  11    0.1462367557
   H  12    0.0309258471
   H  13    0.0355059528
   H  14    0.0274171898
   H  15    0.0274171898
   H  16    0.0310353724
   H  17    0.0310353724
   H  18    0.0235252609
   H  19    0.0235252609
   H  20    0.0235252609
   H  21    0.0235252609
   H  22    0.0235252609
   H  23    0.0235252609
   H  24    0.0575854878
   H  25    0.1078023147


BOND ANGLES
   3    2    4   C3   C3   C3     30.003
   3    2    8   C3   C3   C3    157.498
   3    2    9   C3   C3   C3    112.502
   4    2    8   C3   C3   C3    127.496
   4    2    9   C3   C3   C3    142.504
   8    2    9   C3   C3   C3     90.000
   2    3    5   C3   C3   C3    164.357
   2    3    6   C3   C3   C3    125.259
   2    3   12   C3   C3   HC     82.174
   5    3    6   C3   C3   C3     70.384
   5    3   12   C3   C3   HC     82.184
   6    3   12   C3   C3   HC    152.568
   2    4    5   C3   C3   C3    111.275
   2    4    7   C3   C3   C2    133.502
   2    4   13   C3   C3   HC     66.751
   5    4    7   C3   C3   C2    115.223
   5    4   13   C3   C3   HC    178.026
   7    4   13   C2   C3   HC     66.751
   3    5    4   C3   C3   C3     23.080
   3    5   14   C3   C3   HC    112.305
   3    5   15   C3   C3   HC    135.382
   4    5   14   C3   C3   HC    135.384
   4    5   15   C3   C3   HC    112.302
  14    5   15   HC   C3   HC    112.314
   3    6   10   C3   C3   C2    113.239
   3    6   16   C3   C3   HC     82.247
   3    6   17   C3   C3   HC    164.506
  10    6   16   C2   C3   HC    164.514
  10    6   17   C2   C3   HC     82.255
  16    6   17   HC   C3   HC     82.259
   4    7   10   C3   C2   C2    117.003
   4    7   11   C3   C2   C2    117.001
  10    7   11   C2   C2   C2    125.996
   2    8   18   C3   C3   HC     90.004
   2    8   19   C3   C3   HC    179.974
   2    8   20   C3   C3   HC     90.001
  18    8   19   HC   C3   HC     90.000
  18    8   20   HC   C3   HC    179.974
  19    8   20   HC   C3   HC     89.995
   2    9   21   C3   C3   HC     89.999
   2    9   22   C3   C3   HC    179.974
   2    9   23   C3   C3   HC     89.996
  21    9   22   HC   C3   HC     90.005
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     90.000
   6   10    7   C3   C2   C2    107.999
   6   10   24   C3   C2   HC    126.000
   7   10   24   C2   C2   HC    126.002
   1   11    7   O2   C2   C2    119.998
   1   11   25   O2   C2   HC    120.010
   7   11   25   C2   C2   HC    119.992


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


CHIRAL ATOMS
  10    7   11   25    179.974
  10    7   11   25    179.974