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1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol
1-[2-(2-hydroxypropoxy)propoxy]propan-2-ol ID: AN-20663
CAS:1638-16-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(COCC(O)C)C)CC(O)C	92896
FORMULA: C9H20O4
MASS: 192.2527
EXACT MASS: 192.1361591
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6458     0.0000 
   O   3    2.6458     5.1962     0.0000 
   O   4    5.1962     2.6458     7.8103     0.0000 
   C   5    1.0000     1.7321     3.4641     4.3590     0.0000 
   C   6    1.7321     1.0000     4.3590     3.4641     1.0001     0.0000 
   C   7    1.0000     3.4641     1.7321     6.0828     1.7320     2.6458 
   C   8    1.7320     4.3589     1.0001     6.9282     2.6457     3.4641 
   C   9    1.7320     2.0000     3.6055     4.5826     1.0000     1.7321 
   C  10    3.4641     1.0000     6.0828     1.7321     2.6458     1.7320 
   C  11    4.3589     1.7320     6.9282     1.0001     3.4641     2.6457 
   C  12    2.0000     4.5826     1.7321     7.0000     2.9999     3.6055 
   C  13    4.5826     2.0000     7.0000     1.7321     3.6055     2.9999 
   H  14    0.8743     2.2901     2.9436     4.9340     0.6200     1.6200 
   H  15    1.4155     1.5968     4.0507     3.8918     1.0812     0.6200 
   H  16    2.1829     1.0812     4.8282     3.1022     1.5968     0.6199 
   H  17    1.0812     3.1022     2.1829     5.7470     1.4155     2.4060 
   H  18    1.5967     3.8917     1.4156     6.5338     2.1828     3.1512 
   H  19    2.2901     4.9340     0.8743     7.4716     3.2380     4.0131 
   H  20    3.1022     1.0812     5.7470     2.1829     2.4060     1.4155 
   H  21    3.8917     1.5967     6.5338     1.4156     3.1512     2.1828 
   H  22    2.1114     1.4956     4.2047     4.0019     1.1766     1.5201 
   H  23    2.2901     2.3716     3.8242     4.8213     1.6200     2.2901 
   H  24    1.5200     2.5559     3.0148     5.1725     1.1766     2.1115 
   H  25    4.3318     1.8396     6.9559     0.8744     3.5191     2.6008 
   H  26    2.5558     5.1724     1.5201     7.6142     3.5504     4.2047 
   H  27    2.3715     4.8212     2.2901     7.1151     3.3532     3.8242 
   H  28    1.4955     4.0019     2.1115     6.3870     2.4824     3.0148 
   H  29    5.1724     2.5558     7.6142     1.5201     4.2047     3.5504 
   H  30    4.8212     2.3715     7.1151     2.2901     3.8242     3.3532 
   H  31    4.0019     1.4955     6.3870     2.1115     3.0148     2.4824 
   H  32    3.1408     5.7415     0.6200     8.3334     4.0130     4.8708 
   H  33    5.7415     3.1408     8.3334     0.6200     4.8708     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     2.9999     0.0000 
   C  10    4.3589     5.1961     3.0000     0.0000 
   C  11    5.1961     6.0827     3.6055     1.0000     0.0000 
   C  12    1.7320     1.0000     3.6055     5.2915     6.2449     0.0000 
   C  13    5.2915     6.2449     3.4641     1.7320     1.0000     6.5574 
   H  14    1.2347     2.2146     0.8743     3.2380     4.0130     2.7430 
   H  15    2.4059     3.1021     2.0295     2.1829     3.1512     3.1101 
   H  16    3.1512     3.8917     2.3451     1.4155     2.4059     3.8981 
   H  17    0.6199     1.5967     1.4332     4.0507     4.8210     2.3450 
   H  18    0.6199     1.0812     2.1943     4.8281     5.6147     2.0295 
   H  19    1.6200     0.6201     3.6200     5.7415     6.6486     0.8743 
   H  20    4.0507     4.8210     2.9561     0.6199     1.5967     4.8263 
   H  21    4.8281     5.6147     3.5888     0.6199     1.0812     5.6192 
   H  22    2.5558     3.5504     0.6200     2.4825     3.0148     4.0750 
   H  23    2.3715     3.3532     0.6200     3.3533     3.8242     4.0600 
   H  24    1.4955     2.4824     0.6200     3.5505     4.2047     3.1879 
   H  25    5.2330     6.0633     3.8242     0.8743     0.6200     6.1256 
   H  26    2.1114     1.1766     4.0750     5.9014     6.8484     0.6200 
   H  27    2.2901     1.6200     4.0600     5.4428     6.4221     0.6200 
   H  28    1.5200     1.1766     3.1879     4.6841     5.6450     0.6200 
   H  29    5.9014     6.8484     4.0841     2.1114     1.1766     7.1345 
   H  30    5.4428     6.4221     3.5191     2.2901     1.6200     6.8179 
   H  31    4.6841     5.6450     2.8441     1.5200     1.1766     5.9889 
   H  32    2.2901     1.4158     4.2100     6.6018     7.4715     1.8397 
   H  33    6.6018     7.4715     5.0105     2.2901     1.4158     7.5792 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.0601     0.0000 
   H  15    3.5888     1.6309     0.0000 
   H  16    2.9560     2.2128     0.7971     0.0000 
   H  17    4.8263     0.8135     2.3120     2.9752     0.0000 
   H  18    5.6192     1.6021     2.9752     3.6917     0.7970     0.0000 
   H  19    6.8428     2.8292     3.6063     4.4027     2.2128     1.6309 
   H  20    2.3450     3.0231     1.7321     0.9350     3.8190     4.5664 
   H  21    2.0295     3.7599     2.5291     1.7320     4.5664     5.3281 
   H  22    2.8441     1.3470     1.9808     2.0774     2.0228     2.8002 
   H  23    3.5191     1.4158     2.6367     2.8866     1.7577     2.4187 
   H  24    4.0841     0.6950     2.2545     2.7298     0.8859     1.5992 
   H  25    1.6200     4.1077     3.0175     2.2279     4.9210     5.7007 
   H  26    7.1345     3.2349     3.7227     4.5133     2.7298     2.2545 
   H  27    6.8179     3.1864     3.2724     4.0288     2.8866     2.6367 
   H  28    5.9889     2.3136     2.5012     3.2848     2.0774     1.9808 
   H  29    0.6200     4.6722     4.1207     3.4424     5.4430     6.2367 
   H  30    0.6200     4.2100     3.9640     3.4017     4.9324     5.7106 
   H  31    0.6200     3.4507     3.0901     2.5288     4.2105     5.0022 
   H  32    7.5792     3.5191     4.5177     5.3074     2.7806     2.0285 
   H  33    1.8397     5.4271     4.4691     3.6870     6.2361     7.0291 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    5.3371     0.0000 
   H  21    6.1338     0.7970     0.0000 
   H  22    4.1685     2.5289     3.0901     0.0000 
   H  23    3.9665     3.4017     3.9640     0.8768     0.0000 
   H  24    3.0986     3.4424     4.1207     1.2400     0.8768     0.0000 
   H  25    6.6018     1.3134     0.5869     3.2731     4.1252     4.3937 
   H  26    0.6950     5.4430     6.2367     4.5804     4.4822     3.6055 
   H  27    1.4158     4.9324     5.7106     4.4822     4.5538     3.6942 
   H  28    1.3471     4.2105     5.0022     3.6055     3.6942     2.8450 
   H  29    7.4425     2.7298     2.2545     3.4641     4.1309     4.7041 
   H  30    7.0323     2.8866     2.6367     2.9109     3.4641     4.1309 
   H  31    6.2471     2.0774     1.9808     2.2241     2.9109     3.4641 
   H  32    1.0000     6.2361     7.0291     4.8031     4.4422     3.6259 
   H  33    8.0261     2.7806     2.0285     4.4107     5.1928     5.6147 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    6.7398     0.0000 
   H  27    6.2449     0.8768     0.0000 
   H  28    5.5128     1.2400     0.8768     0.0000 
   H  29    1.7346     7.7182     7.3746     6.5574     0.0000 
   H  30    2.2400     7.3746     7.1230     6.2730     0.8768     0.0000 
   H  31    1.7346     6.5574     6.2730     5.4316     1.2400     0.8768 
   H  32    7.4715     1.4245     2.2901     2.3470     8.1905     7.7106 
   H  33    1.4674     8.1905     7.7106     6.9693     1.4245     2.2901 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    6.9693     0.0000 
   H  33    2.3470     8.8689     0.0000 



ATOMIC CHARGES
   O   1   -0.3720362108
   O   2   -0.3746981213
   O   3   -0.3897920707
   O   4   -0.3897922463
   C   5    0.0792430431
   C   6    0.0736796479
   C   7    0.0737557744
   C   8    0.0757100029
   C   9   -0.0365201530
   C  10    0.0734221878
   C  11    0.0756975858
   C  12   -0.0367793654
   C  13   -0.0367795401
   H  14    0.0615991917
   H  15    0.0585413078
   H  16    0.0585413078
   H  17    0.0585454747
   H  18    0.0585454747
   H  19    0.0613277103
   H  20    0.0585331068
   H  21    0.0585331068
   H  22    0.0255239706
   H  23    0.0255239706
   H  24    0.0255239706
   H  25    0.0613275420
   H  26    0.0255161239
   H  27    0.0255161239
   H  28    0.0255161239
   H  29    0.0255161232
   H  30    0.0255161232
   H  31    0.0255161232
   H  32    0.2098632955
   H  33    0.2098632946


BOND ANGLES
   5    1    7   C3   O3   C3    119.999
   6    2   10   C3   O3   C3    119.999
   8    3   32   C3   O3   HO    120.000
  11    4   33   C3   O3   HO    120.000
   1    5    6   O3   C3   C3    120.001
   1    5    9   O3   C3   C3    120.001
   1    5   14   O3   C3   HC     60.002
   6    5    9   C3   C3   C3    119.998
   6    5   14   C3   C3   HC    179.974
   9    5   14   C3   C3   HC     59.998
   2    6    5   O3   C3   C3    120.001
   2    6   15   O3   C3   HC    160.009
   2    6   16   O3   C3   HC     80.000
   5    6   15   C3   C3   HC     79.990
   5    6   16   C3   C3   HC    159.999
  15    6   16   HC   C3   HC     80.009
   1    7    8   O3   C3   C3    119.999
   1    7   17   O3   C3   HC     80.000
   1    7   18   O3   C3   HC    160.002
   8    7   17   C3   C3   HC    160.002
   8    7   18   C3   C3   HC     80.000
  17    7   18   HC   C3   HC     80.002
   3    8    7   O3   C3   C3    120.001
   3    8   12   O3   C3   C3    119.998
   3    8   19   O3   C3   HC     59.995
   7    8   12   C3   C3   C3    120.001
   7    8   19   C3   C3   HC    179.974
  12    8   19   C3   C3   HC     60.003
   5    9   22   C3   C3   HC     90.000
   5    9   23   C3   C3   HC    179.974
   5    9   24   C3   C3   HC     90.000
  22    9   23   HC   C3   HC     90.000
  22    9   24   HC   C3   HC    179.974
  23    9   24   HC   C3   HC     90.000
   2   10   11   O3   C3   C3    119.999
   2   10   20   O3   C3   HC     80.000
   2   10   21   O3   C3   HC    160.002
  11   10   20   C3   C3   HC    160.002
  11   10   21   C3   C3   HC     80.000
  20   10   21   HC   C3   HC     80.002
   4   11   10   O3   C3   C3    120.001
   4   11   13   O3   C3   C3    119.998
   4   11   25   O3   C3   HC     60.002
  10   11   13   C3   C3   C3    120.001
  10   11   25   C3   C3   HC     59.999
  13   11   25   C3   C3   HC    179.974
   8   12   26   C3   C3   HC     90.000
   8   12   27   C3   C3   HC    179.974
   8   12   28   C3   C3   HC     90.000
  26   12   27   HC   C3   HC     90.000
  26   12   28   HC   C3   HC    179.974
  27   12   28   HC   C3   HC     90.000
  11   13   29   C3   C3   HC     90.000
  11   13   30   C3   C3   HC    179.974
  11   13   31   C3   C3   HC     90.000
  29   13   30   HC   C3   HC     90.000
  29   13   31   HC   C3   HC    179.974
  30   13   31   HC   C3   HC     90.000


TORSION ANGLES
   7    1    5    6    179.974
   7    1    5    9      0.026
   7    1    5   14      0.026
   5    1    7    8    179.974
   5    1    7   17      0.026
   5    1    7   18      0.026
  10    2    6    5    179.974
  10    2    6   15      0.026
  10    2    6   16      0.026
   6    2   10   11    179.974
   6    2   10   20      0.026
   6    2   10   21      0.026
  32    3    8    7    179.974
  32    3    8   12      0.026
  32    3    8   19      0.026
  33    4   11   10    179.974
  33    4   11   13      0.026
  33    4   11   25    179.974
   1    5    6    2    179.974
   1    5    6   15      0.026
   1    5    6   16      0.026
   9    5    6    2      0.026
   9    5    6   15    179.974
   9    5    6   16    179.974
  14    5    6    2      0.026
  14    5    6   15    179.974
  14    5    6   16    179.974
   1    5    9   22    179.974
   1    5    9   23    180.000
   1    5    9   24      0.026
   6    5    9   22      0.026
   6    5    9   23    180.000
   6    5    9   24    179.974
  14    5    9   22    179.974
  14    5    9   23    180.000
  14    5    9   24      0.026
   1    7    8    3    179.974
   1    7    8   12      0.026
   1    7    8   19    179.974
  17    7    8    3      0.026
  17    7    8   12    179.974
  17    7    8   19      0.026
  18    7    8    3      0.026
  18    7    8   12    179.974
  18    7    8   19      0.026
   3    8   12   26      0.026
   3    8   12   27    180.000
   3    8   12   28    179.974
   7    8   12   26    179.974
   7    8   12   27    180.000
   7    8   12   28      0.026
  19    8   12   26      0.026
  19    8   12   27    180.000
  19    8   12   28    179.974
   2   10   11    4    179.974
   2   10   11   13      0.026
   2   10   11   25    179.974
  20   10   11    4      0.026
  20   10   11   13    179.974
  20   10   11   25      0.026
  21   10   11    4      0.026
  21   10   11   13    179.974
  21   10   11   25      0.026
   4   11   13   29      0.026
   4   11   13   30    180.000
   4   11   13   31    179.974
  10   11   13   29    179.974
  10   11   13   30    180.000
  10   11   13   31      0.026
  25   11   13   29    180.000
  25   11   13   30    180.000
  25   11   13   31    180.000


CHIRAL ATOMS
  25   11   13   31    180.000
  25   11   13   31    180.000
  25   11   13   31    180.000