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6,6-dimethylhept-1-en-4-yn-3-ol
6,6-dimethylhept-1-en-4-yn-3-ol ID: AN-36660
CAS:78629-20-6
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(C#CC(C)(C)C)C=C	10975561
FORMULA: C9H14O
MASS: 138.2069
EXACT MASS: 138.1044651
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    3.6055     0.0000 
   C   3    4.5826     1.0000     0.0000 
   C   4    3.9664     1.0000     1.4142     0.0000 
   C   5    3.5025     1.0000     1.4142     2.0000     0.0000 
   C   6    2.6458     1.0000     2.0000     1.4142     1.4142     0.0000 
   C   7    1.0000     3.0000     4.0000     3.1623     3.1623     2.0000 
   C   8    1.7320     2.0000     3.0000     2.2361     2.2361     1.0001 
   C   9    1.7320     3.6056     4.5826     3.5026     3.9664     2.6458 
   C  10    2.0000     4.5826     5.5677     4.5020     4.8715     3.6056 
   H  11    4.7390     1.1766     0.6201     1.0697     1.9038     2.0938 
   H  12    5.1927     1.6199     0.6200     1.9037     1.9037     2.6199 
   H  13    4.5067     1.1766     0.6200     1.9037     1.0697     2.0938 
   H  14    3.4316     1.1766     1.9038     0.6201     2.0938     1.0697 
   H  15    4.2931     1.6200     1.9038     0.6201     2.6200     1.9038 
   H  16    4.5228     1.1766     1.0697     0.6200     2.0938     1.9037 
   H  17    4.1221     1.1766     1.0698     2.0939     0.6200     1.9037 
   H  18    3.5803     1.6200     1.9038     2.6200     0.6201     1.9038 
   H  19    2.8830     1.1766     1.9038     2.0939     0.6201     1.0698 
   H  20    0.9341     2.6782     3.6500     3.1056     2.5885     1.7386 
   H  21    2.2900     3.4849     4.4187     3.2154     3.9938     2.6009 
   H  22    0.6201     4.2101     5.1928     4.5229     4.1222     3.2380 
   H  23    1.7733     4.8213     5.8193     4.8566     4.9903     3.8243 
   H  24    2.6200     5.0104     5.9770     4.8269     5.3768     4.0601 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.6457     1.0000     0.0000 
   H  11    4.0477     3.0634     4.5067     5.5054     0.0000 
   H  12    4.6200     3.6200     5.1927     6.1809     0.8769     0.0000 
   H  13    4.0477     3.0634     4.7390     5.6972     1.2400     0.8768 
   H  14    2.5815     1.7042     2.8831     3.8823     1.6639     2.4531 
   H  15    3.4095     2.5738     3.5803     4.5627     1.4142     2.2910 
   H  16    3.7556     2.8044     4.1222     5.1217     0.5373     1.4142 
   H  17    3.7556     2.8043     4.5229     5.4494     1.6640     1.4142 
   H  18    3.4095     2.5738     4.2931     5.1411     2.4531     2.2910 
   H  19    2.5815     1.7042     3.4316     4.3053     2.2911     2.4531 
   H  20    0.8500     0.9341     1.8500     2.5045     3.8236     4.2591 
   H  21    1.4158     1.8397     0.6200     1.4157     4.2625     5.0104 
   H  22    1.4158     2.2901     1.8397     1.7733     5.3313     5.8050 
   H  23    1.8397     2.8292     1.4158     0.6201     5.8173     6.4384 
   H  24    2.2901     3.1407     1.4158     0.6200     5.8625     6.5812 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2910     0.0000 
   H  15    2.4531     0.8769     0.0000 
   H  16    1.6639     1.2400     0.8769     0.0000 
   H  17    0.5374     2.3532     2.6924     2.0000     0.0000 
   H  18    1.4142     2.6924     3.2401     2.6923     0.8768     0.0000 
   H  19    1.6640     2.0000     2.6924     2.3532     1.2400     0.8769 
   H  20    3.5769     2.6146     3.4903     3.6362     3.2059     2.7225 
   H  21    4.6528     2.6014     3.1974     3.8313     4.5045     4.3949 
   H  22    5.1259     3.9664     4.8120     5.0941     4.7419     4.1885 
   H  23    5.8870     4.2434     4.9803     5.4713     5.5903     5.1900 
   H  24    6.1521     4.2093     4.8149     5.4449     5.9379     5.6811 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.9727     0.0000 
   H  21    3.5184     2.2257     0.0000 
   H  22    3.5025     1.5505     2.4522     0.0000 
   H  23    4.3957     2.4759     1.9436     1.3800     0.0000 
   H  24    4.8301     3.0937     1.6199     2.3716     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.3756906975
   C   2    0.0236393471
   C   3   -0.0491162826
   C   4   -0.0491162826
   C   5   -0.0491162826
   C   6   -0.0934182864
   C   7    0.1339185626
   C   8   -0.0662178747
   C   9   -0.0510058035
   C  10   -0.0992955621
   H  11    0.0243962306
   H  12    0.0243962306
   H  13    0.0243962306
   H  14    0.0243962306
   H  15    0.0243962306
   H  16    0.0243962306
   H  17    0.0243962306
   H  18    0.0243962306
   H  19    0.0243962306
   H  20    0.0777159762
   H  21    0.0601434981
   H  22    0.2114288358
   H  23    0.0532823883
   H  24    0.0532823883


BOND ANGLES
   7    1   22   C3   O3   HO    120.002
   3    2    4   C3   C3   C3     90.000
   3    2    5   C3   C3   C3     90.000
   3    2    6   C3   C3   C1    179.974
   4    2    5   C3   C3   C3    179.974
   4    2    6   C3   C3   C1     90.000
   5    2    6   C3   C3   C1     90.000
   2    3   11   C3   C3   HC     89.996
   2    3   12   C3   C3   HC    179.974
   2    3   13   C3   C3   HC     89.999
  11    3   12   HC   C3   HC     90.005
  11    3   13   HC   C3   HC    179.974
  12    3   13   HC   C3   HC     90.000
   2    4   14   C3   C3   HC     89.996
   2    4   15   C3   C3   HC    179.974
   2    4   16   C3   C3   HC     89.999
  14    4   15   HC   C3   HC     90.000
  14    4   16   HC   C3   HC    179.974
  15    4   16   HC   C3   HC     90.005
   2    5   17   C3   C3   HC     90.001
   2    5   18   C3   C3   HC    179.974
   2    5   19   C3   C3   HC     90.004
  17    5   18   HC   C3   HC     89.995
  17    5   19   HC   C3   HC    179.974
  18    5   19   HC   C3   HC     90.000
   2    6    8   C3   C1   C1    179.974
   1    7    8   O3   C3   C1    119.999
   1    7    9   O3   C3   C2    120.001
   1    7   20   O3   C3   HC     59.999
   8    7    9   C1   C3   C2    120.001
   8    7   20   C1   C3   HC     59.999
   9    7   20   C2   C3   HC    179.974
   6    8    7   C1   C1   C3    179.974
   7    9   10   C3   C2   C2    120.001
   7    9   21   C3   C2   HC    120.002
  10    9   21   C2   C2   HC    119.998
   9   10   23   C2   C2   HC    120.002
   9   10   24   C2   C2   HC    120.001
  23   10   24   HC   C2   HC    119.997


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


CHIRAL ATOMS
  21    9   10   24      0.026