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butyl dihydrogen phosphate
butyl dihydrogen phosphate ID: AN-19769
CAS:1623-15-0
Supplier:AN PharmaTech Co Ltd

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SMILES:P(=O)(OCCCC)(O)O	15389
FORMULA: C4H11O4P
MASS: 154.1015
EXACT MASS: 154.0394955
INTERATOMIC DISTANCES

              P   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   P   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    1.0001     2.0000     0.0000 
   O   4    1.0001     1.4142     1.4143     0.0000 
   O   5    1.0000     1.4142     1.4143     2.0000     0.0000 
   C   6    2.6457     1.7320     3.6055     3.1196     2.5035     0.0000 
   C   7    3.4641     2.6458     4.3590     4.0576     3.0880     1.0001 
   C   8    1.7320     1.0000     2.6458     2.3941     1.5059     1.0000 
   C   9    4.3589     3.4641     5.2915     4.8440     4.0664     1.7321 
   H  10    3.1512     2.1829     4.1347     3.4983     3.1020     0.6201 
   H  11    2.4059     1.4156     3.4020     2.7017     2.5055     0.6200 
   H  12    3.1021     2.4059     3.9317     3.8093     2.5951     1.0812 
   H  13    3.8917     3.1512     4.7288     4.5641     3.3853     1.5968 
   H  14    1.4155     1.0812     2.1997     2.2716     0.9207     1.5967 
   H  15    2.1828     1.5967     2.9967     2.9526     1.6767     1.0812 
   H  16    4.6402     3.8121     5.5256     5.2188     4.2223     2.1115 
   H  17    4.9339     4.0130     5.8809     5.3673     4.6776     2.2901 
   H  18    4.1517     3.1995     5.1222     4.5233     4.0016     1.5201 
   H  19    1.4158     1.3894     2.0195     0.6200     2.3716     2.9306 
   H  20    1.4158     2.3716     0.6200     1.3895     2.0195     4.0601 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.6458     0.0000 
   H  10    1.0813     1.5968     1.4156     0.0000 
   H  11    1.5968     1.0813     2.1829     0.7971     0.0000 
   H  12    0.6200     1.4155     1.5968     1.4515     1.6888     0.0000 
   H  13    0.6199     2.1829     1.0812     1.6888     2.2064     0.7971 
   H  14    2.1829     0.6199     3.1512     2.2064     1.6888     1.7320 
   H  15    1.4156     0.6199     2.4060     1.6889     1.4515     0.9350 
   H  16    1.1766     2.9083     0.6200     1.9300     2.6421     1.6344 
   H  17    1.6199     3.2380     0.6200     1.8777     2.6726     2.2128 
   H  18    1.1766     2.5121     0.6201     1.0254     1.8217     1.7880 
   H  19    3.9142     2.3796     4.6094     3.2152     2.4275     3.7583 
   H  20    4.8708     3.1408     5.7745     4.5512     3.7862     4.4776 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.5291     0.0000 
   H  15    1.7321     0.7970     0.0000 
   H  16    0.8924     3.3355     2.5475     0.0000 
   H  17    1.6309     3.7599     3.0231     0.8768     0.0000 
   H  18    1.5201     3.0828     2.4200     1.2400     0.8768     0.0000 
   H  19    4.4666     2.4182     2.9852     5.0402     5.0916     4.2260 
   H  20    5.2733     2.7513     3.5450     6.0450     6.3492     5.5602 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    2.0023     0.0000 



ATOMIC CHARGES
   P   1    0.4723693741
   O   2   -0.2867799452
   O   3   -0.3025980758
   O   4   -0.3025980758
   O   5   -0.2275210006
   C   6   -0.0291435915
   C   7   -0.0538189470
   C   8    0.0590710790
   C   9   -0.0652051695
   H  10    0.0287362342
   H  11    0.0287362342
   H  12    0.0263351058
   H  13    0.0263351058
   H  14    0.0565470576
   H  15    0.0565470576
   H  16    0.0229784026
   H  17    0.0229784026
   H  18    0.0229784026
   H  19    0.2220261746
   H  20    0.2220261746


BOND ANGLES
   2    1    3   O3    P   O3    179.974
   2    1    4   O3    P   O3     89.997
   2    1    5   O3    P   O2     90.000
   3    1    4   O3    P   O3     90.000
   3    1    5   O3    P   O2     90.003
   4    1    5   O3    P   O2    179.974
   1    2    8    P   O3   C3    119.999
   1    3   20    P   O3   HO    120.000
   1    4   19    P   O3   HO    120.000
   7    6    8   C3   C3   C3    120.001
   7    6   10   C3   C3   HC     79.996
   7    6   11   C3   C3   HC    159.993
   8    6   10   C3   C3   HC    160.003
   8    6   11   C3   C3   HC     80.006
  10    6   11   HC   C3   HC     79.997
   6    7    9   C3   C3   C3    120.001
   6    7   12   C3   C3   HC     79.990
   6    7   13   C3   C3   HC    159.999
   9    7   12   C3   C3   HC    160.009
   9    7   13   C3   C3   HC     80.000
  12    7   13   HC   C3   HC     80.009
   2    8    6   O3   C3   C3    119.999
   2    8   14   O3   C3   HC     80.000
   2    8   15   O3   C3   HC    160.002
   6    8   14   C3   C3   HC    160.002
   6    8   15   C3   C3   HC     80.000
  14    8   15   HC   C3   HC     80.002
   7    9   16   C3   C3   HC     90.001
   7    9   17   C3   C3   HC    179.974
   7    9   18   C3   C3   HC     90.004
  16    9   17   HC   C3   HC     90.000
  16    9   18   HC   C3   HC    179.974
  17    9   18   HC   C3   HC     89.995


TORSION ANGLES
   3    1    2    8    179.974
   4    1    2    8    179.974
   5    1    2    8      0.026
   2    1    3   20      0.026
   4    1    3   20      0.026
   5    1    3   20    179.974
   2    1    4   19      0.026
   3    1    4   19    179.974
   5    1    4   19      0.026
   1    2    8    6    179.974
   1    2    8   14      0.026
   1    2    8   15      0.026
   8    6    7    9    179.974
   8    6    7   12      0.026
   8    6    7   13      0.026
  10    6    7    9      0.026
  10    6    7   12    179.974
  10    6    7   13    179.974
  11    6    7    9      0.026
  11    6    7   12    179.974
  11    6    7   13    179.974
   7    6    8    2    179.974
   7    6    8   14      0.026
   7    6    8   15      0.026
  10    6    8    2      0.026
  10    6    8   14    179.974
  10    6    8   15    179.974
  11    6    8    2      0.026
  11    6    8   14    179.974
  11    6    8   15    179.974
   6    7    9   16    179.974
   6    7    9   17      0.026
   6    7    9   18      0.026
  12    7    9   16      0.026
  12    7    9   17    179.974
  12    7    9   18    179.974
  13    7    9   16      0.026
  13    7    9   17    179.974
  13    7    9   18    179.974