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(E)-1-bromo-6,6-dimethyl-hept-2-en-4-yne
(E)-1-bromo-6,6-dimethyl-hept-2-en-4-yne ID: AN-36661
CAS:78629-21-7
Supplier:AN PharmaTech Co Ltd

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SMILES:BrC/C=C/C#CC(C)(C)C	11074428
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    5.2915     0.0000 
   C   3    6.2450     1.0000     0.0000 
   C   4    5.6978     1.0000     1.4142     0.0000 
   C   5    5.0533     1.0000     1.4142     2.0000     0.0000 
   C   6    4.3590     1.0000     2.0000     1.4142     1.4142     0.0000 
   C   7    3.4641     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    1.0000     4.5826     5.5678     4.8716     4.5020     3.6056 
   H  11    6.4446     1.1766     0.6200     1.0698     1.9037     2.0939 
   H  12    6.8428     1.6199     0.6200     1.9037     1.9037     2.6199 
   H  13    5.1622     1.1766     1.9038     0.6201     2.0938     1.0697 
   H  14    6.0197     1.6200     1.9038     0.6201     2.6200     1.9038 
   H  15    6.2489     1.1766     1.0697     0.6200     2.0938     1.9037 
   H  16    5.6675     1.1766     1.0698     2.0939     0.6200     1.9037 
   H  17    5.0013     1.6200     1.9038     2.6200     0.6201     1.9038 
   H  18    4.4407     1.1766     1.9038     2.0939     0.6201     1.0698 
   H  19    6.1022     1.1766     0.6200     1.9037     1.0697     2.0938 
   H  20    2.8292     3.3533     4.3433     3.3423     3.6494     2.3716 
   H  21    1.8397     3.4849     4.4186     3.9938     3.2153     2.6009 
   H  22    1.0813     5.1246     6.1177     5.3450     5.0944     4.1347 
   H  23    1.5968     4.3998     5.3984     4.5683     4.4550     3.4020 

              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    2.6458     1.7321     1.0001     0.0000 
   H  11    3.0634     4.0478     4.7390     5.6973     0.0000 
   H  12    3.6200     4.6200     5.1927     6.1810     0.8768     0.0000 
   H  13    1.7042     2.5815     3.4316     4.3054     1.6640     2.4531 
   H  14    2.5738     3.4095     4.2931     5.1411     1.4143     2.2910 
   H  15    2.8044     3.7556     4.5228     5.4495     0.5374     1.4142 
   H  16    2.8043     3.7556     4.1221     5.1218     1.6639     1.4142 
   H  17    2.5738     3.4095     3.5803     4.5628     2.4531     2.2910 
   H  18    1.7042     2.5815     2.8830     3.8823     2.2910     2.4531 
   H  19    3.0634     4.0477     4.5067     5.5055     1.2399     0.8768 
   H  20    1.4158     0.6200     1.4158     1.8397     4.3108     4.9591 
   H  21    1.8396     1.4158     0.6200     1.4158     4.6528     5.0104 
   H  22    3.1512     2.1829     1.5968     0.6200     6.2146     6.7344 
   H  23    2.4059     1.4156     1.0813     0.6201     5.4629     6.0177 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8769     0.0000 
   H  15    1.2400     0.8769     0.0000 
   H  16    2.3532     2.6924     2.0000     0.0000 
   H  17    2.6924     3.2401     2.6923     0.8768     0.0000 
   H  18    2.0000     2.6924     2.3532     1.2400     0.8769     0.0000 
   H  19    2.2910     2.4531     1.6639     0.5374     1.4142     1.6640 
   H  20    2.7295     3.4827     3.9572     4.2198     3.9508     3.0981 
   H  21    3.5183     4.3948     4.5044     3.8312     3.1974     2.6013 
   H  22    4.7592     5.5682     5.9377     5.7131     5.1737     4.4760 
   H  23    3.9757     4.7760     5.1672     5.0673     4.5995     3.8451 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    4.4626     0.0000 
   H  21    4.2625     1.9436     0.0000 
   H  22    6.0827     2.1355     2.0355     0.0000 
   H  23    5.4046     1.3414     1.6621     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   19   C3   C3   HC     89.999
  11    3   12   HC   C3   HC     90.000
  11    3   19   HC   C3   HC    179.974
  12    3   19   HC   C3   HC     90.000
   2    4   13   C3   C3   HC     89.996
   2    4   14   C3   C3   HC    179.974
   2    4   15   C3   C3   HC     89.999
  13    4   14   HC   C3   HC     90.000
  13    4   15   HC   C3   HC    179.974
  14    4   15   HC   C3   HC     90.005
   2    5   16   C3   C3   HC     90.001
   2    5   17   C3   C3   HC    179.974
   2    5   18   C3   C3   HC     90.004
  16    5   17   HC   C3   HC     89.995
  16    5   18   HC   C3   HC    179.974
  17    5   18   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    120.001
  10    9   21   C3   C2   HC    119.998
   1   10    9   Br   C3   C2    120.001
   1   10   22   Br   C3   HC     80.006
   1   10   23   Br   C3   HC    160.003
   9   10   22   C2   C3   HC    159.993
   9   10   23   C2   C3   HC     79.996
  22   10   23   HC   C3   HC     79.997


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