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hex-1-en-3-one
hex-1-en-3-one ID: AN-49572
CAS:1629-60-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(CCC)C=C	15395
FORMULA: C6H10O
MASS: 98.1430
EXACT MASS: 98.0731649
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.0000     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    3.0000     1.0000     1.7320     0.0000 
   C   5    1.0000     1.7321     1.0001     2.6458     0.0000 
   C   6    1.7320     2.6458     1.7321     3.4641     1.0000     0.0000 
   C   7    2.0000     3.4641     2.6458     4.3589     1.7320     1.0000 
   H   8    1.4333     0.6199     1.0812     1.5967     1.4156     2.4060 
   H   9    2.1944     0.6199     1.5967     1.0812     2.1829     3.1512 
   H  10    2.3452     1.0813     0.6200     1.4156     1.5968     2.1829 
   H  11    2.0296     1.5967     0.6200     2.1828     1.0813     1.4157 
   H  12    3.0634     1.1766     2.1114     0.6200     2.9083     3.8121 
   H  13    3.6201     1.6200     2.2901     0.6201     3.2380     4.0131 
   H  14    3.0634     1.1766     1.5200     0.6200     2.5121     3.1995 
   H  15    2.2901     2.8292     1.8397     3.5191     1.4158     0.6200 
   H  16    2.6199     4.0130     3.1408     4.8707     2.2900     1.4157 
   H  17    1.7732     3.5191     2.8292     4.4726     1.8396     1.4158 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.1022     0.0000 
   H   9    3.8917     0.7970     0.0000 
   H  10    3.1512     1.4515     1.6888     0.0000 
   H  11    2.4060     1.6888     2.2063     0.7970     0.0000 
   H  12    4.6402     1.6343     0.8924     1.9300     2.6420     0.0000 
   H  13    4.9340     2.2128     1.6309     1.8778     2.6726     0.8768 
   H  14    4.1517     1.7879     1.5200     1.0254     1.8216     1.2399 
   H  15    1.4158     2.7170     3.3946     2.1355     1.3415     3.9474 
   H  16    0.6200     3.6870     4.4690     3.5955     2.8161     5.1886 
   H  17    0.6200     3.0690     3.8653     3.3946     2.7170     4.6766 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.8769     0.0000 
   H  15    4.0131     3.1552     0.0000 
   H  16    5.4271     4.6146     1.6199     0.0000 
   H  17    5.0728     4.3482     1.9436     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2927007559
   C   2   -0.0489099484
   C   3    0.0096000998
   C   4   -0.0648819278
   C   5    0.1555344850
   C   6   -0.0263160426
   C   7   -0.0954012784
   H   8    0.0266728753
   H   9    0.0266728753
   H  10    0.0344790384
   H  11    0.0344790384
   H  12    0.0229879791
   H  13    0.0229879791
   H  14    0.0229879791
   H  15    0.0646390930
   H  16    0.0535842553
   H  17    0.0535842553


BOND ANGLES
   3    2    4   C3   C3   C3    119.999
   3    2    8   C3   C3   HC     80.000
   3    2    9   C3   C3   HC    160.002
   4    2    8   C3   C3   HC    160.002
   4    2    9   C3   C3   HC     80.000
   8    2    9   HC   C3   HC     80.002
   2    3    5   C3   C3   C2    120.001
   2    3   10   C3   C3   HC     80.006
   2    3   11   C3   C3   HC    159.996
   5    3   10   C2   C3   HC    159.993
   5    3   11   C2   C3   HC     80.003
  10    3   11   HC   C3   HC     79.990
   2    4   12   C3   C3   HC     90.001
   2    4   13   C3   C3   HC    179.974
   2    4   14   C3   C3   HC     89.999
  12    4   13   HC   C3   HC     89.995
  12    4   14   HC   C3   HC    179.974
  13    4   14   HC   C3   HC     90.005
   1    5    3   O2   C2   C3    119.998
   1    5    6   O2   C2   C2    120.001
   3    5    6   C3   C2   C2    120.001
   5    6    7   C2   C2   C2    119.999
   5    6   15   C2   C2   HC    120.001
   7    6   15   C2   C2   HC    120.001
   6    7   16   C2   C2   HC    119.998
   6    7   17   C2   C2   HC    120.001
  16    7   17   HC   C2   HC    120.002


TORSION ANGLES
   4    2    3    5    179.974
   4    2    3   10      0.026
   4    2    3   11      0.026
   8    2    3    5      0.026
   8    2    3   10    179.974
   8    2    3   11    179.974
   9    2    3    5      0.026
   9    2    3   10    179.974
   9    2    3   11    179.974
   3    2    4   12    179.974
   3    2    4   13    179.974
   3    2    4   14      0.026
   8    2    4   12      0.026
   8    2    4   13      0.026
   8    2    4   14    179.974
   9    2    4   12      0.026
   9    2    4   13      0.026
   9    2    4   14    179.974
   2    3    5    1      0.026
   2    3    5    6    179.974
  10    3    5    1    179.974
  10    3    5    6      0.026
  11    3    5    1    179.974
  11    3    5    6      0.026
   1    5    6    7      0.026
   1    5    6   15    179.974
   3    5    6    7    179.974
   3    5    6   15      0.026
   5    6    7   16    179.974
   5    6    7   17      0.026
  15    6    7   16      0.026
  15    6    7   17    179.974