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7-hexyloxepan-2-one
7-hexyloxepan-2-one ID: AN-17453
CAS:16429-21-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C(CCCCC1=O)CCCCCC	61835
FORMULA: C12H22O2
MASS: 198.3019
EXACT MASS: 198.1619799
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6934     0.0000 
   C   3    1.0000     2.6580     0.0000 
   C   4    1.8019     3.2296     1.0000     0.0000 
   C   5    1.6934     3.3656     1.0000     1.6934     0.0000 
   C   6    2.2470     3.2296     1.8020     1.0001     2.6580     0.0000 
   C   7    2.6196     4.3120     1.7320     1.9342     1.0000     2.9202 
   C   8    2.2470     2.6580     2.2470     1.8020     3.2296     1.0000 
   C   9    3.4249     5.0849     2.6457     2.9340     1.7320     3.9173 
   C  10    1.8019     1.6934     2.2470     2.2470     3.2296     1.8020 
   C  11    4.3272     6.0102     3.4641     3.5330     2.6458     4.4507 
   C  12    0.9999     1.0001     1.8019     2.2469     2.6579     2.2470 
   C  13    5.1567     6.8106     4.3589     4.5111     3.4641     5.4430 
   C  14    6.0487     7.7234     5.1961     5.2176     4.3589     6.0900 
   H  15    0.8513     2.5144     0.6200     1.6176     0.8512     2.3960 
   H  16    2.4220     3.8124     1.5817     0.6201     2.0903     1.0529 
   H  17    2.0319     3.6180     1.0528     0.6200     1.3294     1.5817 
   H  18    2.1309     3.7266     1.5967     2.3032     0.6200     3.2760 
   H  19    1.3576     2.9296     1.0812     2.0108     0.6200     2.8814 
   H  20    2.8185     3.6180     2.4219     1.5816     3.2638     0.6199 
   H  21    2.6778     3.8124     2.0319     1.0529     2.7218     0.6200 
   H  22    2.3964     4.0726     1.4156     1.3628     1.0813     2.3267 
   H  23    3.1339     4.8242     2.1829     2.1212     1.5968     3.0371 
   H  24    2.6778     2.7218     2.8185     2.4220     3.8124     1.5816 
   H  25    2.8184     3.2639     2.6778     2.0319     3.6180     1.0528 
   H  26    3.8449     5.4587     3.1512     3.5251     2.1829     4.5159 
   H  27    3.0537     4.6617     2.4060     2.8990     1.4156     3.8991 
   H  28    2.0319     1.3294     2.6778     2.8185     3.6180     2.4220 
   H  29    2.4219     2.0904     2.8184     2.6778     3.8123     2.0318 
   H  30    4.0279     5.7214     3.1021     3.0361     2.4060     3.9132 
   H  31    4.8025     6.4947     3.8917     3.8238     3.1513     4.6782 
   H  32    5.5701     7.1907     4.8281     5.0545     3.8917     6.0045 
   H  33    4.7757     6.3937     4.0507     4.3318     3.1022     5.3012 
   H  34    5.8174     7.5075     4.9156     4.8334     4.1517     5.6606 
   H  35    6.6172     8.2993     5.7414     5.6999     4.9340     6.5360 
   H  36    6.3324     7.9817     5.5322     5.6439     4.6403     6.5501 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.7088     0.0000 
   C   9    1.0000     4.7049     0.0000 
   C  10    3.9353     1.0001     4.8855     0.0000 
   C  11    1.7321     5.3349     1.0000     5.6502     0.0000 
   C  12    3.5241     1.8020     4.3859     1.0000     5.2527     0.0000 
   C  13    2.6457     6.3121     1.7321     6.5807     1.0000     6.1162 
   C  14    3.4641     7.0119     2.6458     7.3731     1.7320     6.9831 
   H  15    1.8177     2.7210     2.5776     2.5207     3.4962     1.8388 
   H  16    2.0418     2.0319     3.0061     2.6778     3.4404     2.8184 
   H  17    1.3406     2.4220     2.3358     2.8185     2.9131     2.6777 
   H  18    1.0813     3.8399     1.4156     3.7842     2.4059     3.1271 
   H  19    1.5968     3.2769     2.1829     3.0849     3.1513     2.3575 
   H  20    3.4540     1.0529     4.4404     2.0320     4.8985     2.6778 
   H  21    2.7631     1.5816     3.7302     2.4220     4.1401     2.8184 
   H  22    0.6200     3.1614     1.5967     3.4857     2.1829     3.2028 
   H  23    0.6200     3.9219     1.0812     4.2819     1.4155     3.9824 
   H  24    4.3246     0.6200     5.3190     1.0529     5.9549     2.0319 
   H  25    3.9643     0.6200     4.9633     1.5817     5.5010     2.4219 
   H  26    1.5968     5.2755     0.6201     5.3981     1.0813     4.8303 
   H  27    1.0813     4.5896     0.6200     4.6449     1.5967     4.0435 
   H  28    4.4026     1.5817     5.3200     0.6200     6.1315     1.0529 
   H  29    4.4672     1.0528     5.4356     0.6200     6.1618     1.5817 
   H  30    1.4156     4.8290     1.0813     5.2161     0.6201     4.9040 
   H  31    2.1829     5.6096     1.5968     6.0128     0.6201     5.6932 
   H  32    3.1512     6.8496     2.1829     7.0680     1.5967     6.5486 
   H  33    2.4060     6.1147     1.4156     6.2954     1.0812     5.7569 
   H  34    3.1995     6.6081     2.5121     7.0345     1.5200     6.7164 
   H  35    4.0130     7.4801     3.2379     7.8881     2.2900     7.5370 
   H  36    3.8121     7.4455     2.9083     7.7467     2.1115     7.2928 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    4.3085     5.2099     0.0000 
   H  16    4.4389     5.0501     2.1839     0.0000 
   H  17    3.8916     4.6016     1.5720     0.7732     0.0000 
   H  18    3.1021     4.0507     1.2912     2.6589     1.8864     0.0000 
   H  19    3.8917     4.8282     0.5689     2.5105     1.8005     0.7971 
   H  20    5.8977     6.4854     3.0141     1.4597     2.1172     3.8793 
   H  21    5.1401     5.7137     2.6516     0.7241     1.4598     3.3165 
   H  22    3.1512     3.8917     1.7073     1.4220     0.7478     1.4515 
   H  23    2.4059     3.1021     2.3747     2.0421     1.5023     1.6889 
   H  24    6.9318     7.6301     3.2485     2.6303     3.0420     4.4152 
   H  25    6.4946     7.1278     3.2076     2.0779     2.6303     4.2372 
   H  26    1.4156     2.4060     2.9945     3.6218     2.9374     1.7321 
   H  27    2.1828     3.1512     2.2052     3.0967     2.3559     0.9350 
   H  28    7.0367     7.8618     2.8401     3.2800     3.3642     4.1299 
   H  29    7.1104     7.8727     3.1292     3.0201     3.2799     4.3802 
   H  30    1.5968     2.1829     3.2333     2.8825     2.4223     2.3121 
   H  31    1.0813     1.4155     3.9924     3.6356     3.2135     2.9753 
   H  32    0.6200     1.0813     4.7188     5.0165     4.4382     3.4641 
   H  33    0.6199     1.5967     3.9245     4.3446     3.7227     2.6671 
   H  34    1.1766     0.6200     4.9986     4.6105     4.2281     3.9245 
   H  35    1.6200     0.6200     5.7850     5.4866     5.0909     4.6496 
   H  36    1.1766     0.6201     5.4835     5.5243     5.0241     4.2642 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.5011     0.0000 
   H  21    3.0636     0.7730     0.0000 
   H  22    1.6889     2.8439     2.1441     0.0000 
   H  23    2.2064     3.5014     2.7552     0.7971     0.0000 
   H  24    3.8135     1.4598     2.1172     3.7809     4.5417     0.0000 
   H  25    3.7445     0.7241     1.4597     3.3771     4.0887     0.7731 
   H  26    2.5292     5.0492     4.3458     2.2064     1.6888     5.8850 
   H  27    1.7322     4.4657     3.8094     1.6889     1.4516     5.1886 
   H  28    3.3817     2.6304     3.0420     3.9962     4.7928     1.4598 
   H  29    3.6957     2.0779     2.6302     3.9820     4.7713     0.7240 
   H  30    2.9753     4.3327     3.5668     1.7320     0.9349     5.4473 
   H  31    3.6919     5.0700     4.2986     2.5291     1.7320     6.2262 
   H  32    4.2612     6.4761     5.7247     3.6917     2.9752     7.4680 
   H  33    3.4642     5.7989     5.0633     2.9753     2.3121     6.7305 
   H  34    4.6702     6.0211     5.2481     3.5532     2.7562     7.2219 
   H  35    5.4201     6.8976     6.1246     4.4026     3.6062     8.0948 
   H  36    5.0577     6.9740     6.2064     4.2936     3.5239     8.0654 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    5.5570     0.0000 
   H  27    4.9180     0.7970     0.0000 
   H  28    2.1172     5.8008     5.0268     0.0000 
   H  29    1.4597     5.9649     5.2241     0.7732     0.0000 
   H  30    4.9567     1.4516     1.6889     5.7273     5.6998     0.0000 
   H  31    5.7135     1.6889     2.2064     6.5241     6.4929     0.7971 
   H  32    7.0573     1.7320     2.5290     7.4995     7.6139     2.2064 
   H  33    6.3523     0.9350     1.7320     6.7157     6.8500     1.6889 
   H  34    6.6837     2.4200     3.0828     7.5489     7.5077     1.8217 
   H  35    7.5603     3.0231     3.7598     8.3925     8.3705     2.6726 
   H  36    7.5967     2.5475     3.3354     8.2097     8.2682     2.6421 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6888     0.0000 
   H  33    1.4516     0.7970     0.0000 
   H  34    1.0254     1.5200     1.7880     0.0000 
   H  35    1.8776     1.6309     2.2127     0.8768     0.0000 
   H  36    1.9300     0.8924     1.6343     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4613447975
   O   2   -0.2508435455
   C   3    0.1030801381
   C   4   -0.0156585497
   C   5   -0.0156705692
   C   6   -0.0492150625
   C   7   -0.0497132097
   C   8   -0.0428655964
   C   9   -0.0529504569
   C  10    0.0449502434
   C  11   -0.0533043707
   C  12    0.3073346646
   C  13   -0.0559109540
   C  14   -0.0652762791
   H  15    0.0733569510
   H  16    0.0300753545
   H  17    0.0300753545
   H  18    0.0300752275
   H  19    0.0300752275
   H  20    0.0266542951
   H  21    0.0266542951
   H  22    0.0266424513
   H  23    0.0266424513
   H  24    0.0270417146
   H  25    0.0270417146
   H  26    0.0265297996
   H  27    0.0265297996
   H  28    0.0377458902
   H  29    0.0377458902
   H  30    0.0265200549
   H  31    0.0265200549
   H  32    0.0262646413
   H  33    0.0262646413
   H  34    0.0229775121
   H  35    0.0229775121
   H  36    0.0229775121


BOND ANGLES
   3    1   12   C3   O3   C2    128.569
   1    3    4   O3   C3   C3    128.571
   1    3    5   O3   C3   C3    115.713
   1    3   15   O3   C3   HC     57.859
   4    3    5   C3   C3   C3    115.717
   4    3   15   C3   C3   HC    173.571
   5    3   15   C3   C3   HC     57.854
   3    4    6   C3   C3   C3    128.574
   3    4   16   C3   C3   HC    154.286
   3    4   17   C3   C3   HC     77.143
   6    4   16   C3   C3   HC     77.140
   6    4   17   C3   C3   HC    154.283
  16    4   17   HC   C3   HC     77.143
   3    5    7   C3   C3   C3    119.996
   3    5   18   C3   C3   HC    160.004
   3    5   19   C3   C3   HC     79.996
   7    5   18   C3   C3   HC     80.000
   7    5   19   C3   C3   HC    160.008
  18    5   19   HC   C3   HC     80.008
   4    6    8   C3   C3   C3    128.569
   4    6   20   C3   C3   HC    154.283
   4    6   21   C3   C3   HC     77.144
   8    6   20   C3   C3   HC     77.147
   8    6   21   C3   C3   HC    154.286
  20    6   21   HC   C3   HC     77.139
   5    7    9   C3   C3   C3    119.996
   5    7   22   C3   C3   HC     80.000
   5    7   23   C3   C3   HC    160.008
   9    7   22   C3   C3   HC    160.004
   9    7   23   C3   C3   HC     79.996
  22    7   23   HC   C3   HC     80.008
   6    8   10   C3   C3   C3    128.569
   6    8   24   C3   C3   HC    154.286
   6    8   25   C3   C3   HC     77.138
  10    8   24   C3   C3   HC     77.144
  10    8   25   C3   C3   HC    154.292
  24    8   25   HC   C3   HC     77.148
   7    9   11   C3   C3   C3    120.001
   7    9   26   C3   C3   HC    160.000
   7    9   27   C3   C3   HC     80.009
  11    9   26   C3   C3   HC     79.999
  11    9   27   C3   C3   HC    159.990
  26    9   27   HC   C3   HC     79.990
   8   10   12   C3   C3   C2    128.569
   8   10   28   C3   C3   HC    154.283
   8   10   29   C3   C3   HC     77.133
  12   10   28   C2   C3   HC     77.148
  12   10   29   C2   C3   HC    154.299
  28   10   29   HC   C3   HC     77.151
   9   11   13   C3   C3   C3    120.001
   9   11   30   C3   C3   HC     79.999
   9   11   31   C3   C3   HC    159.996
  13   11   30   C3   C3   HC    160.000
  13   11   31   C3   C3   HC     80.003
  30   11   31   HC   C3   HC     79.996
   1   12    2   O3   C2   O2    115.714
   1   12   10   O3   C2   C3    128.579
   2   12   10   O2   C2   C3    115.708
  11   13   14   C3   C3   C3    119.996
  11   13   32   C3   C3   HC    160.004
  11   13   33   C3   C3   HC     80.002
  14   13   32   C3   C3   HC     80.000
  14   13   33   C3   C3   HC    160.002
  32   13   33   HC   C3   HC     80.002
  13   14   34   C3   C3   HC     90.002
  13   14   35   C3   C3   HC    179.974
  13   14   36   C3   C3   HC     89.994
  34   14   35   HC   C3   HC     90.000
  34   14   36   HC   C3   HC    179.974
  35   14   36   HC   C3   HC     90.003


TORSION ANGLES
  12    1    3    4      0.026
  12    1    3    5    179.974
  12    1    3   15    179.974
   3    1   12    2    179.974
   3    1   12   10      0.026
   1    3    4    6      0.026
   1    3    4   16    179.974
   1    3    4   17    179.974
   5    3    4    6    179.974
   5    3    4   16      0.026
   5    3    4   17      0.026
  15    3    4    6    179.974
  15    3    4   16      0.026
  15    3    4   17      0.026
   1    3    5    7    179.974
   1    3    5   18      0.026
   1    3    5   19      0.026
   4    3    5    7      0.026
   4    3    5   18    179.974
   4    3    5   19    179.974
  15    3    5    7    179.974
  15    3    5   18      0.026
  15    3    5   19      0.026
   3    4    6    8      0.026
   3    4    6   20    179.974
   3    4    6   21    179.974
  16    4    6    8    179.974
  16    4    6   20      0.026
  16    4    6   21      0.026
  17    4    6    8    179.974
  17    4    6   20      0.026
  17    4    6   21      0.026
   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   10      0.026
   4    6    8   24    179.974
   4    6    8   25    179.974
  20    6    8   10    179.974
  20    6    8   24      0.026
  20    6    8   25      0.026
  21    6    8   10    179.974
  21    6    8   24      0.026
  21    6    8   25      0.026
   5    7    9   11    179.974
   5    7    9   26      0.026
   5    7    9   27      0.026
  22    7    9   11      0.026
  22    7    9   26    179.974
  22    7    9   27    179.974
  23    7    9   11      0.026
  23    7    9   26    179.974
  23    7    9   27    179.974
   6    8   10   12      0.026
   6    8   10   28    179.974
   6    8   10   29    179.974
  24    8   10   12    179.974
  24    8   10   28      0.026
  24    8   10   29      0.026
  25    8   10   12    179.974
  25    8   10   28      0.026
  25    8   10   29      0.026
   7    9   11   13    179.974
   7    9   11   30      0.026
   7    9   11   31      0.026
  26    9   11   13      0.026
  26    9   11   30    179.974
  26    9   11   31    179.974
  27    9   11   13      0.026
  27    9   11   30    179.974
  27    9   11   31    179.974
   8   10   12    1      0.026
   8   10   12    2    179.974
  28   10   12    1    179.974
  28   10   12    2      0.026
  29   10   12    1    179.974
  29   10   12    2      0.026
   9   11   13   14    179.974
   9   11   13   32      0.026
   9   11   13   33      0.026
  30   11   13   14      0.026
  30   11   13   32    179.974
  30   11   13   33    179.974
  31   11   13   14      0.026
  31   11   13   32    179.974
  31   11   13   33    179.974
  11   13   14   34      0.026
  11   13   14   35    179.974
  11   13   14   36    179.974
  32   13   14   34    179.974
  32   13   14   35      0.026
  32   13   14   36      0.026
  33   13   14   34    179.974
  33   13   14   35      0.026
  33   13   14   36      0.026


CHIRAL ATOMS
  33   13   14   36      0.026