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1-[butoxy(butyl)phosphoryl]oxybutane
1-[butoxy(butyl)phosphoryl]oxybutane ID: AN-42102
CAS:78-46-6
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(OCCCC)(OCCCC)CCCC	6539
FORMULA: C12H27O3P
MASS: 250.3147
EXACT MASS: 250.1697814
INTERATOMIC DISTANCES

              P   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2    1.0001     0.0000 
   O   3    1.0000     2.0000     0.0000 
   O   4    1.0001     1.4143     1.4142     0.0000 
   C   5    1.0000     1.4143     1.4142     2.0000     0.0000 
   C   6    1.7320     1.5060     2.3941     2.6458     1.0000     0.0000 
   C   7    2.6457     2.5036     3.1195     3.6055     1.7320     1.0000 
   C   8    1.7320     2.6458     1.0000     2.3941     1.5059     2.4494 
   C   9    1.7321     1.0000     2.6458     1.5061     2.3942     2.4495 
   C  10    2.6458     3.6056     1.7321     3.1197     2.5036     3.4252 
   C  11    2.6458     1.7320     3.6055     2.5036     3.1196     2.8754 
   C  12    3.4641     4.3590     2.6458     4.0576     3.0880     3.8730 
   C  13    3.4641     2.6457     4.3589     3.0880     4.0576     3.8730 
   C  14    3.4641     3.0880     4.0576     4.3590     2.6458     1.7321 
   C  15    4.3589     5.2915     3.4641     4.8440     4.0664     4.8715 
   C  16    4.3590     3.4641     5.2915     4.0665     4.8440     4.5021 
   H  17    1.5967     1.9934     1.7679     2.5913     0.6199     1.0812 
   H  18    1.0812     1.8413     0.9736     1.9884     0.6199     1.5967 
   H  19    1.4156     0.9207     2.2716     2.1997     1.0813     0.6200 
   H  20    2.1828     1.6767     2.9526     2.9967     1.5967     0.6200 
   H  21    3.1512     3.1020     3.4983     4.1347     2.1829     1.5968 
   H  22    2.4059     2.5055     2.7017     3.4019     1.4155     1.0812 
   H  23    1.4155     2.1997     1.0812     2.2716     0.9207     1.8326 
   H  24    2.1828     2.9967     1.5967     2.9526     1.6767     2.4737 
   H  25    1.4156     1.0812     2.1996     0.9207     2.2716     2.5786 
   H  26    2.1829     1.5967     2.9967     1.6768     2.9527     3.0676 
   H  27    3.1512     2.1828     4.1346     3.1020     3.4983     3.0908 
   H  28    2.4060     1.4155     3.4019     2.5056     2.7018     2.3263 
   H  29    3.1512     4.1347     2.1829     3.4983     3.1020     4.0382 
   H  30    2.4059     3.4020     1.4156     2.7017     2.5055     3.4879 
   H  31    3.1021     3.9317     2.4059     3.8093     2.5951     3.3132 
   H  32    3.8917     4.7288     3.1512     4.5641     3.3853     4.0620 
   H  33    3.1022     2.4059     3.9317     2.5952     3.8094     3.7774 
   H  34    3.8918     3.1512     4.7288     3.3854     4.5641     4.4487 
   H  35    3.1995     2.6744     3.9142     4.0204     2.5121     1.5201 
   H  36    4.0130     3.5449     4.6521     4.8708     3.2380     2.2901 
   H  37    3.8121     3.5620     4.2868     4.7546     2.9083     2.1115 
   H  38    4.6403     3.8121     5.5256     4.2224     5.2189     4.9660 
   H  39    4.9340     4.0130     5.8809     4.6777     5.3674     4.9537 
   H  40    4.1518     3.1995     5.1222     4.0017     4.5234     4.0798 
   H  41    4.6402     5.5256     3.8121     5.2188     4.2223     4.9400 
   H  42    4.9339     5.8809     4.0130     5.3673     4.6776     5.4909 
   H  43    4.1517     5.1222     3.1995     4.5233     4.0016     4.8815 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.8753     0.0000 
   C   9    3.4252     3.4641     0.0000 
   C  10    3.7416     1.0001     4.3590     0.0000 
   C  11    3.7416     4.3589     1.0000     5.2915     0.0000 
   C  12    3.9415     1.7321     5.1962     1.0000     6.0828     0.0000 
   C  13    4.7396     5.1961     1.7320     6.0828     1.0000     6.9282 
   C  14    1.0001     3.8730     3.8730     4.7396     3.9416     4.8990 
   C  15    4.9262     2.6458     6.0828     1.7320     7.0000     1.0000 
   C  16    5.2662     6.0828     2.6458     7.0001     1.7321     7.8103 
   H  17    1.4155     1.4738     2.9878     2.3975     3.6539     2.7920 
   H  18    2.1828     0.8898     2.7471     1.8897     3.5731     2.5327 
   H  19    1.5967     2.5786     1.8326     3.5785     2.2808     4.1587 
   H  20    1.0813     3.0676     2.4737     4.0452     2.6770     4.4783 
   H  21    0.6200     3.0908     4.0382     3.8550     4.3588     3.8956 
   H  22    0.6199     2.3262     3.4879     3.1499     3.9566     3.3217 
   H  23    2.2808     0.6199     3.1022     1.5968     3.9317     2.1829 
   H  24    2.6770     0.6199     3.8917     1.0812     4.7287     1.4156 
   H  25    3.5784     3.1021     0.6201     3.9317     1.5968     4.8211 
   H  26    4.0452     3.8917     0.6200     4.7288     1.0813     5.6148 
   H  27    3.8550     4.8281     1.5967     5.7858     0.6199     6.5338 
   H  28    3.1500     4.0507     1.0812     5.0193     0.6199     5.7470 
   H  29    4.3588     1.5968     4.8282     0.6200     5.7859     1.0813 
   H  30    3.9566     1.0813     4.0507     0.6201     5.0192     1.5968 
   H  31    3.3301     1.4155     4.8210     1.0812     5.6637     0.6200 
   H  32    3.9768     2.1829     5.6148     1.5967     6.4607     0.6199 
   H  33    4.7071     4.8211     1.4156     5.6638     1.0813     6.5470 
   H  34    5.3363     5.6148     2.1829     6.4608     1.5968     7.3422 
   H  35    1.1767     3.8854     3.3729     4.8147     3.3604     5.0948 
   H  36    1.6200     4.4920     4.2462     5.3587     4.1824     5.5002 
   H  37    1.1767     3.9588     4.4037     4.7452     4.5330     4.7762 
   H  38    5.7762     6.3723     2.9083     7.2531     2.1115     8.1044 
   H  39    5.6571     6.6486     3.2380     7.5793     2.2901     8.3705 
   H  40    4.7822     5.8449     2.5121     6.7944     1.5201     7.5558 
   H  41    4.8682     2.9083     6.3723     2.1114     7.2530     1.1766 
   H  42    5.5394     3.2380     6.6486     2.2900     7.5792     1.6199 
   H  43    5.0601     2.5121     5.8449     1.5200     6.7943     1.1766 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.8990     0.0000 
   C  15    7.8102     5.8706     0.0000 
   C  16    1.0001     5.2475     8.7178     0.0000 
   H  17    4.6156     2.4060     3.7909     5.3599     0.0000 
   H  18    4.4635     3.1512     3.4919     5.3052     0.7970     0.0000 
   H  19    3.2731     2.1829     5.1430     3.9443     1.4515     1.6888 
   H  20    3.6707     1.4157     5.4780     4.1858     1.6888     2.2063 
   H  21    5.3558     1.0812     4.8460     5.8632     1.7321     2.5291 
   H  22    4.9540     1.5968     4.3064     5.5707     0.9350     1.7320 
   H  23    4.8210     3.2732     3.1512     5.6638     0.8672     0.3587 
   H  24    5.6147     3.6707     2.4060     6.4607     1.3996     1.1556 
   H  25    2.1829     4.1587     5.6637     3.1513     2.8904     2.4934 
   H  26    1.4156     4.4784     6.4607     2.4060     3.5595     3.2454 
   H  27    1.0812     3.8956     7.4737     1.4156     3.9820     4.0038 
   H  28    1.5967     3.3218     6.6942     2.1829     3.1877     3.2148 
   H  29    6.5339     5.3559     1.4156     7.4738     3.0171     2.4836 
   H  30    5.7469     4.9541     2.1829     6.6942     2.5525     1.8922 
   H  31    6.5468     4.2817     1.5968     7.3957     2.2347     2.0906 
   H  32    7.3421     4.8842     1.0812     8.1928     2.9937     2.8877 
   H  33    0.6200     4.9914     7.3957     1.5968     4.3990     4.1490 
   H  34    0.6201     5.5170     8.1928     1.0813     5.1408     4.9286 
   H  35    4.3031     0.6201     6.0861     4.6295     2.4200     3.0828 
   H  36    5.0947     0.6200     6.4645     5.3309     3.0231     3.7599 
   H  37    5.5002     0.6200     5.7146     5.8659     2.5475     3.3355 
   H  38    1.1767     5.8128     8.9822     0.6201     5.7640     5.6377 
   H  39    1.6200     5.5437     9.2900     0.6200     5.8597     5.8520 
   H  40    1.1766     4.6961     8.4906     0.6200     5.0003     5.0274 
   H  41    8.1043     5.7686     0.6200     8.9822     3.8653     3.6904 
   H  42    8.3704     6.4773     0.6200     9.2900     4.4104     4.0964 
   H  43    7.5557     6.0350     0.6201     8.4906     3.8171     3.3966 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.2064     1.6889     0.0000 
   H  22    1.6888     1.4515     0.7971     0.0000 
   H  23    2.0020     2.4519     2.5471     1.7615     0.0000 
   H  24    2.7433     3.0870     2.7739     2.0760     0.7970     0.0000 
   H  25    2.0019     2.7433     4.1690     3.5329     2.8311     3.5919 
   H  26    2.4519     3.0870     4.6579     4.0984     3.5920     4.3657 
   H  27    2.5470     2.7738     4.4565     4.1560     4.3589     5.1514 
   H  28    1.7615     2.0760     3.7636     3.4025     3.5683     4.3589 
   H  29    4.1691     4.6579     4.4566     3.7636     2.2064     1.6889 
   H  30    3.5330     4.0984     4.1561     3.4025     1.6888     1.4515 
   H  31    3.6431     3.9085     3.2756     2.7101     1.7320     0.9350 
   H  32    4.4218     4.6428     3.8338     3.3635     2.5291     1.7321 
   H  33    3.1594     3.6742     5.3271     4.8455     4.5005     5.2822 
   H  34    3.8402     4.2738     5.9544     5.5277     5.2823     6.0680 
   H  35    1.8217     1.0255     1.5201     1.7880     3.2675     3.7807 
   H  36    2.6726     1.8778     1.6309     2.2128     3.8903     4.2883 
   H  37    2.6421     1.9301     0.8924     1.6344     3.3940     3.6639 
   H  38    4.3849     4.6954     6.3822     6.0441     5.9956     6.7900 
   H  39    4.4232     4.5863     6.2378     6.0050     6.2096     7.0056 
   H  40    3.5576     3.7100     5.3658     5.1286     5.3831     6.1763 
   H  41    5.2769     5.5270     4.7110     4.2556     3.3355     2.5475 
   H  42    5.7560     6.0978     5.4441     4.9199     3.7599     3.0231 
   H  43    5.0818     5.4990     5.0540     4.4439     3.0828     2.4200 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.2064     1.6888     0.0000 
   H  28    1.6889     1.4515     0.7970     0.0000 
   H  29    4.3589     5.1515     6.3024     5.5500     0.0000 
   H  30    3.5682     4.3589     5.5499     4.8119     0.7971     0.0000 
   H  31    4.5004     5.2822     6.0827     5.2888     1.4515     1.6888 
   H  32    5.2822     6.0680     6.8774     6.0828     1.6888     2.2064 
   H  33    1.7321     0.9350     1.4515     1.6888     6.0828     5.2888 
   H  34    2.5292     1.7321     1.6889     2.2064     6.8775     6.0828 
   H  35    3.7155     3.9636     3.2861     2.7410     5.4347     4.9536 
   H  36    4.5915     4.8321     4.0466     3.5676     5.9745     5.5730 
   H  37    4.6425     5.0170     4.5079     3.9146     5.3483     5.0317 
   H  38    3.3356     2.5475     1.9301     2.6421     7.6942     6.9037 
   H  39    3.7600     3.0232     1.8778     2.6726     8.0637     7.2886 
   H  40    3.0829     2.4200     1.0255     1.8217     7.2995     6.5370 
   H  41    5.9955     6.7900     7.6941     6.9037     1.9300     2.6421 
   H  42    6.2095     7.0056     8.0636     7.2885     1.8777     2.6726 
   H  43    5.3830     6.1763     7.2994     6.5370     1.0254     1.8217 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    6.2042     6.9930     0.0000 
   H  34    6.9930     7.7835     0.7971     0.0000 
   H  35    4.4896     5.1512     4.4231     4.9225     0.0000 
   H  36    4.8813     5.4630     5.2562     5.7146     0.8768     0.0000 
   H  37    4.1567     4.6845     5.5707     6.1165     1.2400     0.8768 
   H  38    7.7227     8.5182     1.6344     0.8924     5.1980     5.9208 
   H  39    7.9397     8.7361     2.2128     1.6310     4.9239     5.5632 
   H  40    7.1080     7.9028     1.7880     1.5201     4.0762     4.7488 
   H  41    1.6344     0.8924     7.7227     8.5182     6.0431     6.3417 
   H  42    2.2128     1.6309     7.9397     8.7361     6.7020     7.0673 
   H  43    1.7880     1.5201     7.1080     7.9028     6.1913     6.6431 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.4286     0.0000 
   H  39    6.1635     0.8769     0.0000 
   H  40    5.3160     1.2400     0.8768     0.0000 
   H  41    5.5500     9.2806     9.5386     8.7178     0.0000 
   H  42    6.3058     9.5386     9.8680     9.0771     0.8768     0.0000 
   H  43    5.9396     8.7178     9.0771     8.3035     1.2400     0.8768 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   P   1    0.3328414928
   O   2   -0.3078653807
   O   3   -0.3078653807
   O   4   -0.2584570495
   C   5    0.0497592822
   C   6   -0.0423689615
   C   7   -0.0553592545
   C   8    0.0569296122
   C   9    0.0569296122
   C  10   -0.0292158202
   C  11   -0.0292158202
   C  12   -0.0538198783
   C  13   -0.0538198783
   C  14   -0.0652628004
   C  15   -0.0652051732
   C  16   -0.0652051732
   H  17    0.0387414441
   H  18    0.0387414441
   H  19    0.0270874646
   H  20    0.0270874646
   H  21    0.0262779078
   H  22    0.0262779078
   H  23    0.0564754522
   H  24    0.0564754522
   H  25    0.0564754522
   H  26    0.0564754522
   H  27    0.0287353368
   H  28    0.0287353368
   H  29    0.0287353368
   H  30    0.0287353368
   H  31    0.0263351022
   H  32    0.0263351022
   H  33    0.0263351022
   H  34    0.0263351022
   H  35    0.0229776526
   H  36    0.0229776526
   H  37    0.0229776526
   H  38    0.0229784026
   H  39    0.0229784026
   H  40    0.0229784026
   H  41    0.0229784026
   H  42    0.0229784026
   H  43    0.0229784026


BOND ANGLES
   2    1    3   O3    P   O3    179.974
   2    1    4   O3    P   O2     90.000
   2    1    5   O3    P   C3     90.003
   3    1    4   O3    P   O2     89.997
   3    1    5   O3    P   C3     90.000
   4    1    5   O2    P   C3    179.974
   1    2    9    P   O3   C3    120.001
   1    3    8    P   O3   C3    119.999
   1    5    6    P   C3   C3    119.999
   1    5   17    P   C3   HC    160.002
   1    5   18    P   C3   HC     80.000
   6    5   17   C3   C3   HC     80.000
   6    5   18   C3   C3   HC    160.002
  17    5   18   HC   C3   HC     80.002
   5    6    7   C3   C3   C3    119.999
   5    6   19   C3   C3   HC     80.006
   5    6   20   C3   C3   HC    159.996
   7    6   19   C3   C3   HC    159.996
   7    6   20   C3   C3   HC     80.006
  19    6   20   HC   C3   HC     79.990
   6    7   14   C3   C3   C3    120.001
   6    7   21   C3   C3   HC    160.009
   6    7   22   C3   C3   HC     80.000
  14    7   21   C3   C3   HC     79.990
  14    7   22   C3   C3   HC    159.999
  21    7   22   HC   C3   HC     80.009
   3    8   10   O3   C3   C3    120.001
   3    8   23   O3   C3   HC     80.000
   3    8   24   O3   C3   HC    160.002
  10    8   23   C3   C3   HC    159.999
  10    8   24   C3   C3   HC     79.997
  23    8   24   HC   C3   HC     80.002
   2    9   11   O3   C3   C3    119.999
   2    9   25   O3   C3   HC     79.999
   2    9   26   O3   C3   HC    159.996
  11    9   25   C3   C3   HC    160.003
  11    9   26   C3   C3   HC     80.006
  25    9   26   HC   C3   HC     79.997
   8   10   12   C3   C3   C3    120.001
   8   10   29   C3   C3   HC    159.993
   8   10   30   C3   C3   HC     79.996
  12   10   29   C3   C3   HC     80.006
  12   10   30   C3   C3   HC    160.003
  29   10   30   HC   C3   HC     79.997
   9   11   13   C3   C3   C3    119.999
   9   11   27   C3   C3   HC    160.002
   9   11   28   C3   C3   HC     80.000
  13   11   27   C3   C3   HC     80.000
  13   11   28   C3   C3   HC    160.002
  27   11   28   HC   C3   HC     80.002
  10   12   15   C3   C3   C3    119.999
  10   12   31   C3   C3   HC     79.993
  10   12   32   C3   C3   HC    160.002
  15   12   31   C3   C3   HC    160.009
  15   12   32   C3   C3   HC     80.000
  31   12   32   HC   C3   HC     80.009
  11   13   16   C3   C3   C3    120.001
  11   13   33   C3   C3   HC     80.006
  11   13   34   C3   C3   HC    160.003
  16   13   33   C3   C3   HC    159.993
  16   13   34   C3   C3   HC     79.996
  33   13   34   HC   C3   HC     79.997
   7   14   35   C3   C3   HC     90.001
   7   14   36   C3   C3   HC    179.974
   7   14   37   C3   C3   HC     90.004
  35   14   36   HC   C3   HC     89.995
  35   14   37   HC   C3   HC    179.974
  36   14   37   HC   C3   HC     90.000
  12   15   41   C3   C3   HC     90.001
  12   15   42   C3   C3   HC    179.974
  12   15   43   C3   C3   HC     90.004
  41   15   42   HC   C3   HC     90.000
  41   15   43   HC   C3   HC    179.974
  42   15   43   HC   C3   HC     89.995
  13   16   38   C3   C3   HC     89.999
  13   16   39   C3   C3   HC    179.974
  13   16   40   C3   C3   HC     89.996
  38   16   39   HC   C3   HC     90.005
  38   16   40   HC   C3   HC    179.974
  39   16   40   HC   C3   HC     90.000


TORSION ANGLES
   3    1    2    9      0.026
   4    1    2    9      0.026
   5    1    2    9    179.974
   2    1    3    8    179.974
   4    1    3    8    179.974
   5    1    3    8      0.026
   2    1    5    6      0.026
   2    1    5   17    179.974
   2    1    5   18    179.974
   3    1    5    6    179.974
   3    1    5   17      0.026
   3    1    5   18      0.026
   4    1    5    6    179.974
   4    1    5   17      0.026
   4    1    5   18      0.026
   1    2    9   11    179.974
   1    2    9   25      0.026
   1    2    9   26      0.026
   1    3    8   10    179.974
   1    3    8   23      0.026
   1    3    8   24      0.026
   1    5    6    7    179.974
   1    5    6   19      0.026
   1    5    6   20      0.026
  17    5    6    7      0.026
  17    5    6   19    179.974
  17    5    6   20    179.974
  18    5    6    7      0.026
  18    5    6   19    179.974
  18    5    6   20    179.974
   5    6    7   14    179.974
   5    6    7   21      0.026
   5    6    7   22      0.026
  19    6    7   14      0.026
  19    6    7   21    179.974
  19    6    7   22    179.974
  20    6    7   14      0.026
  20    6    7   21    179.974
  20    6    7   22    179.974
   6    7   14   35      0.026
   6    7   14   36      0.026
   6    7   14   37    179.974
  21    7   14   35    179.974
  21    7   14   36    179.974
  21    7   14   37      0.026
  22    7   14   35    179.974
  22    7   14   36    179.974
  22    7   14   37      0.026
   3    8   10   12    179.974
   3    8   10   29      0.026
   3    8   10   30      0.026
  23    8   10   12      0.026
  23    8   10   29    179.974
  23    8   10   30    179.974
  24    8   10   12      0.026
  24    8   10   29    179.974
  24    8   10   30    179.974
   2    9   11   13    179.974
   2    9   11   27      0.026
   2    9   11   28      0.026
  25    9   11   13      0.026
  25    9   11   27    179.974
  25    9   11   28    179.974
  26    9   11   13      0.026
  26    9   11   27    179.974
  26    9   11   28    179.974
   8   10   12   15    179.974
   8   10   12   31      0.026
   8   10   12   32      0.026
  29   10   12   15      0.026
  29   10   12   31    179.974
  29   10   12   32    179.974
  30   10   12   15      0.026
  30   10   12   31    179.974
  30   10   12   32    179.974
   9   11   13   16    179.974
   9   11   13   33      0.026
   9   11   13   34      0.026
  27   11   13   16      0.026
  27   11   13   33    179.974
  27   11   13   34    179.974
  28   11   13   16      0.026
  28   11   13   33    179.974
  28   11   13   34    179.974
  10   12   15   41    179.974
  10   12   15   42      0.026
  10   12   15   43      0.026
  31   12   15   41      0.026
  31   12   15   42    179.974
  31   12   15   43    179.974
  32   12   15   41      0.026
  32   12   15   42    179.974
  32   12   15   43    179.974
  11   13   16   38    179.974
  11   13   16   39      0.026
  11   13   16   40      0.026
  33   13   16   38      0.026
  33   13   16   39    179.974
  33   13   16   40    179.974
  34   13   16   38      0.026
  34   13   16   39    179.974
  34   13   16   40    179.974