Sign In Join Free

Products Information

sodium dibutyl phosphate
sodium dibutyl phosphate ID: AN-17444
CAS:16298-74-1
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:P(=O)(OCCCC)(OCCCC)[O-].[Na+]	23678411
FORMULA: C8H18NaO4P
MASS: 232.1897
EXACT MASS: 232.0840400
INTERATOMIC DISTANCES

              P   1     Na   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   P   1    0.0000 
  Na   2    1.7320     0.0000 
   O   3    1.0001     1.5060     0.0000 
   O   4    1.0000     2.3941     2.0000     0.0000 
   O   5    1.0000     1.0000     1.4143     1.4142     0.0000 
   O   6    1.0000     2.6457     1.4142     1.4142     2.0000     0.0000 
   C   7    2.6458     2.8754     1.7320     3.6055     3.1196     2.5036 
   C   8    2.6458     3.4252     3.6056     1.7321     2.5036     3.1196 
   C   9    1.7321     2.4495     1.0000     2.6458     2.3942     1.5060 
   C  10    1.7320     2.4494     2.6458     1.0000     1.5059     2.3941 
   C  11    3.4641     3.8730     2.6457     4.3589     4.0576     3.0880 
   C  12    3.4641     3.8730     4.3590     2.6458     3.0880     4.0576 
   C  13    4.3590     4.5021     3.4641     5.2915     4.8440     4.0665 
   C  14    4.3589     4.8715     5.2915     3.4641     4.0664     4.8439 
   H  15    3.1512     3.0908     2.1828     4.1346     3.4983     3.1019 
   H  16    2.4060     2.3263     1.4155     3.4019     2.7018     2.5055 
   H  17    3.1512     4.0382     4.1347     2.1829     3.1020     3.4983 
   H  18    2.4059     3.4879     3.4020     1.4156     2.5055     2.7017 
   H  19    1.4155     1.8326     2.1997     1.0812     0.9207     2.2715 
   H  20    2.1828     2.4737     2.9967     1.5967     1.6767     2.9525 
   H  21    1.4156     2.5786     1.0812     2.1996     2.2716     0.9207 
   H  22    2.1829     3.0676     1.5967     2.9967     2.9527     1.6768 
   H  23    3.1022     3.7774     2.4059     3.9317     3.8094     2.5952 
   H  24    3.8918     4.4487     3.1512     4.7288     4.5641     3.3854 
   H  25    3.1021     3.3132     3.9317     2.4059     2.5951     3.8093 
   H  26    3.8917     4.0620     4.7288     3.1512     3.3853     4.5640 
   H  27    4.6403     4.9659     3.8121     5.5256     5.2189     4.2224 
   H  28    4.9340     4.9537     4.0130     5.8809     5.3674     4.6777 
   H  29    4.1518     4.0798     3.1995     5.1222     4.5234     4.0016 
   H  30    4.6402     4.9400     5.5256     3.8121     4.2223     5.2188 
   H  31    4.9339     5.4909     5.8809     4.0130     4.6776     5.3673 
   H  32    4.1517     4.8815     5.1222     3.1995     4.0016     4.5233 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.2915     0.0000 
   C   9    1.0000     4.3590     0.0000 
   C  10    4.3589     1.0001     3.4641     0.0000 
   C  11    1.0000     6.0828     1.7320     5.1961     0.0000 
   C  12    6.0828     1.0000     5.1962     1.7321     6.9282     0.0000 
   C  13    1.7321     7.0001     2.6458     6.0828     1.0001     7.8103 
   C  14    7.0000     1.7320     6.0828     2.6458     7.8102     1.0000 
   H  15    0.6199     5.7858     1.5967     4.8281     1.0812     6.5338 
   H  16    0.6199     5.0193     1.0812     4.0507     1.5967     5.7470 
   H  17    5.7859     0.6200     4.8282     1.5968     6.5339     1.0813 
   H  18    5.0192     0.6201     4.0507     1.0813     5.7469     1.5968 
   H  19    3.9317     1.5968     3.1022     0.6199     4.8210     2.1829 
   H  20    4.7287     1.0812     3.8917     0.6199     5.6147     1.4156 
   H  21    1.5968     3.9317     0.6201     3.1021     2.1829     4.8211 
   H  22    1.0813     4.7288     0.6200     3.8917     1.4156     5.6148 
   H  23    1.0813     5.6638     1.4156     4.8211     0.6200     6.5470 
   H  24    1.5968     6.4608     2.1829     5.6148     0.6201     7.3422 
   H  25    5.6637     1.0812     4.8210     1.4155     6.5468     0.6200 
   H  26    6.4607     1.5967     5.6148     2.1829     7.3421     0.6199 
   H  27    2.1115     7.2531     2.9083     6.3723     1.1767     8.1044 
   H  28    2.2901     7.5793     3.2380     6.6486     1.6200     8.3705 
   H  29    1.5201     6.7944     2.5121     5.8449     1.1766     7.5558 
   H  30    7.2530     2.1114     6.3723     2.9083     8.1043     1.1766 
   H  31    7.5792     2.2900     6.6486     3.2380     8.3704     1.6199 
   H  32    6.7943     1.5200     5.8449     2.5121     7.5557     1.1766 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    8.7178     0.0000 
   H  15    1.4156     7.4737     0.0000 
   H  16    2.1829     6.6942     0.7970     0.0000 
   H  17    7.4738     1.4156     6.3024     5.5500     0.0000 
   H  18    6.6942     2.1829     5.5499     4.8119     0.7971     0.0000 
   H  19    5.6638     3.1512     4.3589     3.5683     2.2064     1.6888 
   H  20    6.4607     2.4060     5.1514     4.3589     1.6889     1.4515 
   H  21    3.1513     5.6637     2.2064     1.6889     4.3589     3.5682 
   H  22    2.4060     6.4607     1.6888     1.4515     5.1515     4.3589 
   H  23    1.5968     7.3957     1.4515     1.6888     6.0828     5.2888 
   H  24    1.0813     8.1928     1.6889     2.2064     6.8775     6.0828 
   H  25    7.3957     1.5968     6.0827     5.2888     1.4515     1.6888 
   H  26    8.1928     1.0812     6.8774     6.0828     1.6888     2.2064 
   H  27    0.6200     8.9822     1.9301     2.6420     7.6942     6.9037 
   H  28    0.6200     9.2900     1.8778     2.6726     8.0637     7.2886 
   H  29    0.6200     8.4906     1.0255     1.8217     7.2995     6.5370 
   H  30    8.9822     0.6200     7.6941     6.9037     1.9300     2.6421 
   H  31    9.2900     0.6200     8.0636     7.2885     1.8777     2.6726 
   H  32    8.4906     0.6201     7.2994     6.5370     1.0254     1.8217 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.8311     3.5919     0.0000 
   H  22    3.5920     4.3657     0.7971     0.0000 
   H  23    4.5005     5.2822     1.7321     0.9350     0.0000 
   H  24    5.2823     6.0680     2.5292     1.7321     0.7971     0.0000 
   H  25    1.7320     0.9350     4.5004     5.2822     6.2042     6.9930 
   H  26    2.5291     1.7321     5.2822     6.0680     6.9930     7.7835 
   H  27    5.9956     6.7900     3.3356     2.5476     1.6344     0.8924 
   H  28    6.2096     7.0056     3.7600     3.0232     2.2128     1.6310 
   H  29    5.3831     6.1763     3.0829     2.4200     1.7880     1.5201 
   H  30    3.3355     2.5475     5.9955     6.7900     7.7227     8.5182 
   H  31    3.7599     3.0231     6.2095     7.0056     7.9397     8.7361 
   H  32    3.0828     2.4200     5.3830     6.1763     7.1080     7.9028 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    7.7227     8.5182     0.0000 
   H  28    7.9397     8.7361     0.8768     0.0000 
   H  29    7.1080     7.9028     1.2399     0.8768     0.0000 
   H  30    1.6344     0.8924     9.2806     9.5386     8.7178     0.0000 
   H  31    2.2128     1.6309     9.5386     9.8680     9.0771     0.8768 
   H  32    1.7880     1.5201     8.7179     9.0771     8.3035     1.2400 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 



ATOMIC CHARGES
   P   1    0.0000000000
  Na   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5   -0.5000000000
   O   6   -0.5000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000


BOND ANGLES
   3    1    4   O3    P   O3    179.974
   3    1    5   O3    P   O-     90.003
   3    1    6   O3    P   O2     89.997
   4    1    5   O3    P   O-     90.000
   4    1    6   O3    P   O2     90.000
   5    1    6   O-    P   O2    179.974
   1    3    9    P   O3   C3    120.001
   1    4   10    P   O3   C3    119.999
   9    7   11   C3   C3   C3    119.999
   9    7   15   C3   C3   HC    160.002
   9    7   16   C3   C3   HC     80.000
  11    7   15   C3   C3   HC     80.000
  11    7   16   C3   C3   HC    160.002
  15    7   16   HC   C3   HC     80.002
  10    8   12   C3   C3   C3    120.001
  10    8   17   C3   C3   HC    159.993
  10    8   18   C3   C3   HC     79.996
  12    8   17   C3   C3   HC     80.006
  12    8   18   C3   C3   HC    160.003
  17    8   18   HC   C3   HC     79.997
   3    9    7   O3   C3   C3    119.999
   3    9   21   O3   C3   HC     79.999
   3    9   22   O3   C3   HC    159.996
   7    9   21   C3   C3   HC    160.003
   7    9   22   C3   C3   HC     80.006
  21    9   22   HC   C3   HC     79.997
   4   10    8   O3   C3   C3    120.001
   4   10   19   O3   C3   HC     80.000
   4   10   20   O3   C3   HC    160.002
   8   10   19   C3   C3   HC    159.999
   8   10   20   C3   C3   HC     79.997
  19   10   20   HC   C3   HC     80.002
   7   11   13   C3   C3   C3    120.001
   7   11   23   C3   C3   HC     80.006
   7   11   24   C3   C3   HC    160.003
  13   11   23   C3   C3   HC    159.993
  13   11   24   C3   C3   HC     79.996
  23   11   24   HC   C3   HC     79.997
   8   12   14   C3   C3   C3    119.999
   8   12   25   C3   C3   HC     79.993
   8   12   26   C3   C3   HC    160.002
  14   12   25   C3   C3   HC    160.009
  14   12   26   C3   C3   HC     80.000
  25   12   26   HC   C3   HC     80.009
  11   13   27   C3   C3   HC     90.004
  11   13   28   C3   C3   HC    179.974
  11   13   29   C3   C3   HC     89.996
  27   13   28   HC   C3   HC     90.000
  27   13   29   HC   C3   HC    179.974
  28   13   29   HC   C3   HC     90.000
  12   14   30   C3   C3   HC     90.001
  12   14   31   C3   C3   HC    179.974
  12   14   32   C3   C3   HC     90.004
  30   14   31   HC   C3   HC     90.000
  30   14   32   HC   C3   HC    179.974
  31   14   32   HC   C3   HC     89.995


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