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(Z)-1-bromo-6,6-dimethyl-hept-2-en-4-yne
(Z)-1-bromo-6,6-dimethyl-hept-2-en-4-yne ID: AN-36659
CAS:78629-19-3
Supplier:AN PharmaTech Co Ltd

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SMILES:BrC/C=C\C#CC(C)(C)C	53471937
FORMULA: C9H13Br
MASS: 201.1035
EXACT MASS: 200.0200624
INTERATOMIC DISTANCES

             Br   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   C   2    4.3590     0.0000 
   C   3    5.1962     1.0000     0.0000 
   C   4    5.0196     1.0000     1.4142     0.0000 
   C   5    3.8476     1.0000     1.4142     2.0000     0.0000 
   C   6    3.6056     1.0000     2.0000     1.4142     1.4142     0.0000 
   C   7    3.0000     2.0000     3.0000     2.2361     2.2361     1.0001 
   C   8    2.6458     3.0000     4.0000     3.1623     3.1623     2.0000 
   C   9    1.7321     3.6055     4.5826     3.9664     3.5025     2.6458 
   C  10    1.0001     3.4641     4.3589     4.0576     3.0880     2.6458 
   H  11    5.5323     1.1766     0.6200     1.0698     1.9037     2.0939 
   H  12    5.7415     1.6199     0.6200     1.9037     1.9037     2.6199 
   H  13    4.9156     1.1766     0.6200     1.9037     1.0697     2.0938 
   H  14    4.6087     1.1766     1.9038     0.6201     2.0938     1.0697 
   H  15    5.4812     1.6200     1.9038     0.6201     2.6200     1.9038 
   H  16    5.4700     1.1766     1.0697     0.6200     2.0938     1.9037 
   H  17    4.4191     1.1766     1.0698     2.0939     0.6200     1.9037 
   H  18    3.6342     1.6200     1.9038     2.6200     0.6201     1.9038 
   H  19    3.2937     1.1766     1.9038     2.0939     0.6201     1.0698 
   H  20    3.1408     3.3533     4.3433     3.3423     3.6494     2.3716 
   H  21    1.8397     4.2101     5.1928     4.5229     4.1222     3.2380 
   H  22    1.5968     2.8556     3.7689     3.4383     2.5471     2.0259 
   H  23    1.0813     3.3039     4.1189     4.0220     2.7667     2.6202 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    2.0000     1.7320     1.0000     0.0000 
   H  11    3.0634     4.0478     4.7390     4.6402     0.0000 
   H  12    3.6200     4.6200     5.1927     4.9339     0.8768     0.0000 
   H  13    3.0634     4.0477     4.5067     4.1517     1.2399     0.8768 
   H  14    1.7042     2.5815     3.4316     3.6233     1.6640     2.4531 
   H  15    2.5738     3.4095     4.2931     4.4985     1.4143     2.2910 
   H  16    2.8044     3.7556     4.5228     4.5352     0.5374     1.4142 
   H  17    2.8043     3.7556     4.1221     3.6932     1.6639     1.4142 
   H  18    2.5738     3.4095     3.5803     3.0021     2.4531     2.2910 
   H  19    1.7042     2.5815     2.8830     2.4900     2.2910     2.4531 
   H  20    1.4158     0.6200     1.4158     2.2901     4.3108     4.9591 
   H  21    2.2901     1.4158     0.6201     1.4158     5.3313     5.8050 
   H  22    1.4332     1.4155     1.0812     0.6199     4.0302     4.3543 
   H  23    2.1943     2.1829     1.5967     0.6200     4.4712     4.6606 

              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    4.4626     2.7295     3.4827     3.9572     4.2198     3.9508 
   H  21    5.1259     3.9664     4.8120     5.0941     4.7419     4.1885 
   H  22    3.5966     3.0124     3.8858     3.9162     3.1627     2.5414 
   H  23    3.8351     3.6646     4.5214     4.4376     3.3421     2.5762 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.0981     0.0000 
   H  21    3.5025     1.6200     0.0000 
   H  22    1.9340     2.0285     1.6620     0.0000 
   H  23    2.2153     2.7806     2.0354     0.7971     0.0000 



ATOMIC CHARGES
  Br   1   -0.0873217325
   C   2    0.0238722772
   C   3   -0.0491071088
   C   4   -0.0491071088
   C   5   -0.0491071088
   C   6   -0.0916459329
   C   7   -0.0738549791
   C   8   -0.0146838464
   C   9   -0.0654417406
   C  10    0.0222866334
   H  11    0.0243963515
   H  12    0.0243963515
   H  13    0.0243963515
   H  14    0.0243963515
   H  15    0.0243963515
   H  16    0.0243963515
   H  17    0.0243963515
   H  18    0.0243963515
   H  19    0.0243963515
   H  20    0.0709048070
   H  21    0.0586413669
   H  22    0.0424986551
   H  23    0.0424986551


BOND ANGLES
   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     90.001
   2    3   12   C3   C3   HC    179.974
   2    3   13   C3   C3   HC     89.999
  11    3   12   HC   C3   HC     90.000
  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    7   C3   C1   C1    179.974
   6    7    8   C1   C1   C2    179.974
   7    8    9   C1   C2   C2    119.999
   7    8   20   C1   C2   HC    120.001
   9    8   20   C2   C2   HC    120.001
   8    9   10   C2   C2   C3    120.001
   8    9   21   C2   C2   HC    120.002
  10    9   21   C3   C2   HC    119.997
   1   10    9   Br   C3   C2    119.998
   1   10   22   Br   C3   HC    160.007
   1   10   23   Br   C3   HC     79.998
   9   10   22   C2   C3   HC     79.995
   9   10   23   C2   C3   HC    160.004
  22   10   23   HC   C3   HC     80.009


TORSION ANGLES
   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    7    180.000
   4    2    6    7    179.974
   5    2    6    7      0.026
   2    6    7    8    179.974
   6    7    8    9    179.974
   6    7    8   20      0.026
   7    8    9   10      0.026
   7    8    9   21    179.974
  20    8    9   10    179.974
  20    8    9   21      0.026
   8    9   10    1    179.974
   8    9   10   22      0.026
   8    9   10   23      0.026
  21    9   10    1      0.026
  21    9   10   22    179.974
  21    9   10   23    179.974