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3-Decanone
3-Decanone ID: API-42844
CAS:928-80-3
Supplier:APIchem

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SMILES:O=C(CCCCCCC)CC	ChemMol.com
FORMULA: C10H20O
MASS: 156.2652
EXACT MASS: 156.1514153
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    3.0000     0.0000 
   C   3    3.6056     1.0001     0.0000 
   C   4    2.0000     1.0000     1.7321     0.0000 
   C   5    4.5826     1.7321     1.0000     2.6458     0.0000 
   C   6    1.7321     1.7320     2.6458     1.0000     3.4641     0.0000 
   C   7    5.2915     2.6458     1.7320     3.4641     1.0000     4.3589 
   C   8    1.0000     2.6458     3.4642     1.7321     4.3590     1.0001 
   C   9    6.2450     3.4641     2.6457     4.3589     1.7320     5.1961 
   C  10    1.7320     3.4641     4.3590     2.6458     5.1962     1.7321 
   C  11    2.0000     4.3589     5.1962     3.4641     6.0828     2.6458 
   H  12    3.5890     0.6201     1.0813     1.5968     1.4156     2.1829 
   H  13    2.9562     0.6200     1.5968     1.0813     2.1829     1.4156 
   H  14    3.1102     1.0812     0.6200     1.4155     1.5968     2.4059 
   H  15    3.8982     1.5968     0.6199     2.1829     1.0812     3.1512 
   H  16    1.4333     1.5967     2.1829     0.6199     3.1512     1.0812 
   H  17    2.1944     1.0812     1.4156     0.6199     2.4060     1.5967 
   H  18    5.1246     2.1829     1.5967     3.1512     0.6200     3.8917 
   H  19    4.3998     1.4156     1.0812     2.4059     0.6201     3.1021 
   H  20    2.3452     1.4156     2.4060     1.0813     3.1022     0.6200 
   H  21    2.0296     2.1828     3.1512     1.5967     3.8917     0.6200 
   H  22    4.8264     2.4060     1.4155     3.1022     1.0812     4.0507 
   H  23    5.6193     3.1512     2.1828     3.8917     1.5967     4.8281 
   H  24    6.4446     3.8121     2.9082     4.6402     2.1114     5.5322 
   H  25    6.8429     4.0131     3.2380     4.9340     2.2901     5.7415 
   H  26    6.1022     3.1995     2.5120     4.1517     1.5200     4.9155 
   H  27    2.0296     3.1021     4.0507     2.4059     4.8211     1.4156 
   H  28    2.3451     3.8917     4.8282     3.1512     5.6148     2.1829 
   H  29    2.5557     4.6402     5.5323     3.8121     6.3723     2.9083 
   H  30    2.3715     4.9339     5.7415     4.0130     6.6486     3.2380 
   H  31    1.4955     4.1517     4.9156     3.1995     5.8449     2.5121 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.1962     0.0000 
   C   9    1.0000     6.0828     0.0000 
   C  10    6.0828     1.0000     6.9282     0.0000 
   C  11    6.9282     1.7320     7.8102     1.0000     0.0000 
   H  12    2.4059     3.1513     3.1021     3.8918     4.8282     0.0000 
   H  13    3.1512     2.4060     3.8917     3.1022     4.0507     0.7971 
   H  14    2.1829     3.1022     3.1512     4.0507     4.8210     1.4515 
   H  15    1.4155     3.8918     2.4059     4.8282     5.6148     1.6888 
   H  16    3.8917     1.4156     4.8281     2.4060     3.1022     2.2064 
   H  17    3.1022     2.1829     4.0507     3.1512     3.8917     1.6889 
   H  18    1.0813     4.8282     1.4156     5.6148     6.5339     1.7320 
   H  19    1.5968     4.0507     2.1829     4.8211     5.7469     0.9349 
   H  20    4.0507     1.5968     4.8211     2.1829     3.1512     1.7321 
   H  21    4.8281     1.0813     5.6147     1.4157     2.4060     2.5291 
   H  22    0.6199     4.8211     1.5967     5.7470     6.5469     2.3121 
   H  23    0.6199     5.6148     1.0812     6.5338     7.3421     2.9752 
   H  24    1.1766     6.3723     0.6200     7.2581     8.1043     3.5239 
   H  25    1.6200     6.6487     0.6201     7.4716     8.3705     3.6063 
   H  26    1.1766     5.8449     0.6200     6.6399     7.5557     2.7562 
   H  27    5.7469     1.0812     6.5469     0.6201     1.5968     3.4641 
   H  28    6.5339     1.5967     7.3421     0.6200     1.0813     4.2612 
   H  29    7.2581     2.1114     8.1043     1.1766     0.6200     5.0577 
   H  30    7.4715     2.2900     8.3704     1.6199     0.6200     5.4201 
   H  31    6.6399     1.5200     7.5557     1.1766     0.6200     4.6702 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6888     0.0000 
   H  15    2.2064     0.7971     0.0000 
   H  16    1.6888     1.7320     2.5291     0.0000 
   H  17    1.4515     0.9350     1.7321     0.7970     0.0000 
   H  18    2.5291     2.2064     1.6888     3.6917     2.9753     0.0000 
   H  19    1.7320     1.6888     1.4515     2.9752     2.3121     0.7971 
   H  20    0.9350     2.3121     2.9753     1.4515     1.6888     3.4641 
   H  21    1.7320     2.9752     3.6917     1.6888     2.2063     4.2611 
   H  22    2.9753     1.7321     0.9350     3.4641     2.6671     1.4515 
   H  23    3.6917     2.5291     1.7320     4.2611     3.4641     1.6888 
   H  24    4.2935     3.3355     2.5474     5.0576     4.2642     1.9300 
   H  25    4.4027     3.7600     3.0231     5.4201     4.6497     1.8778 
   H  26    3.5531     3.0828     2.4199     4.6701     3.9245     1.0254 
   H  27    2.6670     3.8189     4.5664     2.3121     2.9752     5.1961 
   H  28    3.4641     4.5664     5.3283     2.9753     3.6917     5.9932 
   H  29    4.2642     5.2069     5.9908     3.5240     4.2935     6.7849 
   H  30    4.6496     5.3370     6.1338     3.6063     4.4026     7.1146 
   H  31    3.9245     4.4880     5.2851     2.7563     3.5531     6.3338 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.6670     0.0000 
   H  21    3.4640     0.7970     0.0000 
   H  22    1.6889     3.8190     4.5664     0.0000 
   H  23    2.2064     4.5664     5.3282     0.7970     0.0000 
   H  24    2.6421     5.2069     5.9907     1.6343     0.8924     0.0000 
   H  25    2.6727     5.3372     6.1338     2.2128     1.6309     0.8768 
   H  26    1.8217     4.4880     5.2850     1.7879     1.5200     1.2399 
   H  27    4.3990     1.7320     0.9350     5.4611     6.2331     6.9140 
   H  28    5.1961     2.5291     1.7321     6.2332     7.0108     7.7034 
   H  29    5.9896     3.3355     2.5476     6.9141     7.7034     8.4337 
   H  30    6.3323     3.7599     3.0232     7.0685     7.8653     8.6454 
   H  31    5.5630     3.0828     2.4200     6.2200     7.0170     7.8102 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    7.0685     6.2199     0.0000 
   H  28    7.8654     7.0170     0.7971     0.0000 
   H  29    8.6455     7.8102     1.6344     0.8924     0.0000 
   H  30    8.9385     8.1334     2.2128     1.6310     0.8768     0.0000 
   H  31    8.1335     7.3448     1.7880     1.5201     1.2399     0.8768 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   O   1   -0.2974200680
   C   2   -0.0526732854
   C   3   -0.0530548496
   C   4   -0.0463754854
   C   5   -0.0533057554
   C   6    0.0058116875
   C   7   -0.0559109597
   C   8    0.1331119431
   C   9   -0.0652762791
   C  10    0.0029854591
   C  11   -0.0585761475
   H  12    0.0265388510
   H  13    0.0265388510
   H  14    0.0265284650
   H  15    0.0265284650
   H  16    0.0269268701
   H  17    0.0269268701
   H  18    0.0265200495
   H  19    0.0265200495
   H  20    0.0341521317
   H  21    0.0341521317
   H  22    0.0262646413
   H  23    0.0262646413
   H  24    0.0229775121
   H  25    0.0229775121
   H  26    0.0229775121
   H  27    0.0338833108
   H  28    0.0338833108
   H  29    0.0233741885
   H  30    0.0233741885
   H  31    0.0233741885


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2   12   C3   C3   HC     79.996
   3    2   13   C3   C3   HC    159.993
   4    2   12   C3   C3   HC    160.003
   4    2   13   C3   C3   HC     80.006
  12    2   13   HC   C3   HC     79.997
   2    3    5   C3   C3   C3    120.001
   2    3   14   C3   C3   HC     79.990
   2    3   15   C3   C3   HC    159.999
   5    3   14   C3   C3   HC    160.009
   5    3   15   C3   C3   HC     80.000
  14    3   15   HC   C3   HC     80.009
   2    4    6   C3   C3   C3    119.999
   2    4   16   C3   C3   HC    160.002
   2    4   17   C3   C3   HC     80.000
   6    4   16   C3   C3   HC     80.000
   6    4   17   C3   C3   HC    160.002
  16    4   17   HC   C3   HC     80.002
   3    5    7   C3   C3   C3    119.999
   3    5   18   C3   C3   HC    159.996
   3    5   19   C3   C3   HC     79.999
   7    5   18   C3   C3   HC     80.006
   7    5   19   C3   C3   HC    160.003
  18    5   19   HC   C3   HC     79.997
   4    6    8   C3   C3   C2    120.001
   4    6   20   C3   C3   HC     80.006
   4    6   21   C3   C3   HC    159.996
   8    6   20   C2   C3   HC    159.993
   8    6   21   C2   C3   HC     80.003
  20    6   21   HC   C3   HC     79.990
   5    7    9   C3   C3   C3    119.999
   5    7   22   C3   C3   HC     80.000
   5    7   23   C3   C3   HC    160.002
   9    7   22   C3   C3   HC    160.002
   9    7   23   C3   C3   HC     80.000
  22    7   23   HC   C3   HC     80.002
   1    8    6   O2   C2   C3    119.998
   1    8   10   O2   C2   C3    120.001
   6    8   10   C3   C2   C3    120.001
   7    9   24   C3   C3   HC     90.001
   7    9   25   C3   C3   HC    179.974
   7    9   26   C3   C3   HC     89.999
  24    9   25   HC   C3   HC     89.995
  24    9   26   HC   C3   HC    179.974
  25    9   26   HC   C3   HC     90.005
   8   10   11   C2   C3   C3    119.999
   8   10   27   C2   C3   HC     79.999
   8   10   28   C2   C3   HC    159.996
  11   10   27   C3   C3   HC    160.003
  11   10   28   C3   C3   HC     80.006
  27   10   28   HC   C3   HC     79.997
  10   11   29   C3   C3   HC     90.001
  10   11   30   C3   C3   HC    179.974
  10   11   31   C3   C3   HC     89.999
  29   11   30   HC   C3   HC     90.000
  29   11   31   HC   C3   HC    179.974
  30   11   31   HC   C3   HC     90.000


TORSION ANGLES
   4    2    3    5    179.974
   4    2    3   14      0.026
   4    2    3   15      0.026
  12    2    3    5      0.026
  12    2    3   14    179.974
  12    2    3   15    179.974
  13    2    3    5      0.026
  13    2    3   14    179.974
  13    2    3   15    179.974
   3    2    4    6    179.974
   3    2    4   16      0.026
   3    2    4   17      0.026
  12    2    4    6      0.026
  12    2    4   16    179.974
  12    2    4   17    179.974
  13    2    4    6      0.026
  13    2    4   16    179.974
  13    2    4   17    179.974
   2    3    5    7    179.974
   2    3    5   18      0.026
   2    3    5   19      0.026
  14    3    5    7      0.026
  14    3    5   18    179.974
  14    3    5   19    179.974
  15    3    5    7      0.026
  15    3    5   18    179.974
  15    3    5   19    179.974
   2    4    6    8    179.974
   2    4    6   20      0.026
   2    4    6   21      0.026
  16    4    6    8      0.026
  16    4    6   20    179.974
  16    4    6   21    179.974
  17    4    6    8      0.026
  17    4    6   20    179.974
  17    4    6   21    179.974
   3    5    7    9    179.974
   3    5    7   22      0.026
   3    5    7   23      0.026
  18    5    7    9      0.026
  18    5    7   22    179.974
  18    5    7   23    179.974
  19    5    7    9      0.026
  19    5    7   22    179.974
  19    5    7   23    179.974
   4    6    8    1      0.026
   4    6    8   10    179.974
  20    6    8    1    179.974
  20    6    8   10      0.026
  21    6    8    1    179.974
  21    6    8   10      0.026
   5    7    9   24    179.974
   5    7    9   25    179.974
   5    7    9   26      0.026
  22    7    9   24      0.026
  22    7    9   25      0.026
  22    7    9   26    179.974
  23    7    9   24      0.026
  23    7    9   25      0.026
  23    7    9   26    179.974
   1    8   10   11      0.026
   1    8   10   27    179.974
   1    8   10   28    179.974
   6    8   10   11    179.974
   6    8   10   27      0.026
   6    8   10   28      0.026
   8   10   11   29    179.974
   8   10   11   30      0.026
   8   10   11   31      0.026
  27   10   11   29      0.026
  27   10   11   30    179.974
  27   10   11   31    179.974
  28   10   11   29      0.026
  28   10   11   30    179.974
  28   10   11   31    179.974