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pent-1-en-3-one
pent-1-en-3-one ID: AN-19771
CAS:1629-58-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(CC)C=C	15394
FORMULA: C5H8O
MASS: 84.1164
EXACT MASS: 84.0575149
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7321     0.0000 
   C   3    2.0000     1.0000     0.0000 
   C   4    1.0000     1.0001     1.7321     0.0000 
   C   5    1.7320     1.7321     2.6458     1.0000     0.0000 
   C   6    2.0000     2.6458     3.4641     1.7320     1.0000     0.0000 
   H   7    2.3452     0.6200     1.0813     1.5968     2.1829     3.1512 
   H   8    2.0296     0.6200     1.5967     1.0813     1.4157     2.4060 
   H   9    1.4956     1.1766     0.6200     1.5201     2.5121     3.1995 
   H  10    2.3716     1.6199     0.6200     2.2901     3.2380     4.0130 
   H  11    2.5558     1.1766     0.6200     2.1115     2.9083     3.8121 
   H  12    2.2901     1.8397     2.8292     1.4158     0.6200     1.4158 
   H  13    2.6199     3.1408     4.0130     2.2900     1.4157     0.6200 
   H  14    1.7732     2.8292     3.5191     1.8396     1.4158     0.6200 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.7970     0.0000 
   H   9    1.5201     1.7880     0.0000 
   H  10    1.6310     2.2128     0.8768     0.0000 
   H  11    0.8924     1.6343     1.2399     0.8768     0.0000 
   H  12    2.1355     1.3415     2.8250     3.4457     2.9660     0.0000 
   H  13    3.5955     2.8161     3.7869     4.5801     4.3170     1.6199 
   H  14    3.3946     2.7170     3.1552     4.0130     3.9474     1.9436 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2927101716
   C   2    0.0070141615
   C   3   -0.0582577273
   C   4    0.1552830575
   C   5   -0.0263252756
   C   6   -0.0954013988
   H   7    0.0342183956
   H   8    0.0342183956
   H   9    0.0233843598
   H  10    0.0233843598
   H  11    0.0233843598
   H  12    0.0646389740
   H  13    0.0535842548
   H  14    0.0535842548


BOND ANGLES
   3    2    4   C3   C3   C2    120.001
   3    2    7   C3   C3   HC     80.006
   3    2    8   C3   C3   HC    159.996
   4    2    7   C2   C3   HC    159.993
   4    2    8   C2   C3   HC     80.003
   7    2    8   HC   C3   HC     79.990
   2    3    9   C3   C3   HC     89.999
   2    3   10   C3   C3   HC    179.974
   2    3   11   C3   C3   HC     90.001
   9    3   10   HC   C3   HC     90.000
   9    3   11   HC   C3   HC    179.974
  10    3   11   HC   C3   HC     90.000
   1    4    2   O2   C2   C3    119.998
   1    4    5   O2   C2   C2    120.001
   2    4    5   C3   C2   C2    120.001
   4    5    6   C2   C2   C2    119.999
   4    5   12   C2   C2   HC    120.001
   6    5   12   C2   C2   HC    120.001
   5    6   13   C2   C2   HC    119.998
   5    6   14   C2   C2   HC    120.001
  13    6   14   HC   C2   HC    120.002


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