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2-[2-[2-(2-benzyloxyethoxy)ethoxy]ethoxy]ethanol
2-[2-[2-(2-benzyloxyethoxy)ethoxy]ethoxy]ethanol ID: AN-35624
CAS:86259-87-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CCOCCOCCO)CCOCc1ccccc1	11076957
FORMULA: C15H24O5
MASS: 284.3481
EXACT MASS: 284.1623739
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    2.6458     5.1962     0.0000 
   O   4    5.1962     2.6458     7.8103     0.0000 
   O   5    7.8102     5.1962    10.3923     2.6457     0.0000 
   C   6    1.0000     1.7320     3.4641     4.3589     6.9282     0.0000 
   C   7    1.7320     1.0000     4.3589     3.4641     6.0828     1.0000 
   C   8    1.0000     3.4641     1.7321     6.0828     8.6602     1.7320 
   C   9    1.7321     4.3589     1.0000     6.9283     9.5394     2.6458 
   C  10    3.4641     1.0000     6.0828     1.7321     4.3589     2.6457 
   C  11    4.3589     1.7321     6.9283     1.0000     3.4641     3.4641 
   C  12    3.4641     6.0828     1.0000     8.6603    11.2694     4.3589 
   C  13    4.3589     6.9282     1.7320     9.5394    12.1244     5.1962 
   C  14    6.0828     3.4641     8.6603     1.0000     1.7320     5.1962 
   C  15    5.1962     7.8102     2.6457    10.3923    13.0000     6.0828 
   C  16    4.5826     7.0000     2.0000     9.6437    12.1655     5.2915 
   C  17    6.9282     4.3589     9.5394     1.7320     1.0000     6.0828 
   C  18    6.0828     8.6602     3.4641    11.2694    13.8564     6.9282 
   C  19    5.5678     7.9373     3.0000    10.5830    13.0767     6.2450 
   C  20    6.2450     8.7178     3.6055    11.3578    13.8925     7.0000 
   H  21    1.0813     2.1828     3.1022     4.8281     7.3421     0.6200 
   H  22    1.5968     1.4155     3.8918     4.0506     6.5469     0.6200 
   H  23    2.1828     1.0813     4.8281     3.1022     5.7470     1.5967 
   H  24    1.4155     1.5968     4.0506     3.8918     6.5339     1.0812 
   H  25    1.5967     3.8917     1.4156     6.5339     9.0712     2.1829 
   H  26    1.0812     3.1021     2.1830     5.7469     8.2753     1.4155 
   H  27    1.4156     4.0507     1.5967     6.5470     9.1797     2.4059 
   H  28    2.1829     4.8281     1.0812     7.3422     9.9726     3.1512 
   H  29    3.8917     1.5967     6.5339     1.4156     4.0507     3.1512 
   H  30    3.1021     1.0812     5.7470     2.1829     4.8281     2.4059 
   H  31    4.0507     1.4156     6.5470     1.5967     3.8917     3.1022 
   H  32    4.8281     2.1829     7.3422     1.0812     3.1021     3.8917 
   H  33    3.1022     5.7469     1.0812     8.2754    10.9035     4.0507 
   H  34    3.8918     6.5339     1.5968     9.0713    11.6976     4.8282 
   H  35    5.7469     3.1022     8.2754     1.0812     2.1829     4.8211 
   H  36    6.5339     3.8918     9.0713     1.5968     1.4155     5.6149 
   H  37    5.2330     7.8742     2.8291    10.4108    13.0386     6.1647 
   H  38    4.2029     6.5241     1.7733     9.1698    11.6612     4.8399 
   H  39    7.3421     4.8281     9.9726     2.1828     1.0813     6.5338 
   H  40    6.5469     4.0506     9.1797     1.4155     1.5968     5.7469 
   H  41    6.6018     9.2024     4.0130    11.7968    14.3967     7.4716 
   H  42    5.8193     8.0774     3.3533    10.7175    13.1622     6.4222 
   H  43    6.8428     9.2900     4.2100    11.9334    14.4528     7.5792 
   H  44    8.3333     5.7415    10.9337     3.1407     0.6200     7.4716 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    3.4641     1.0001     0.0000 
   C  10    1.7320     4.3589     5.1962     0.0000 
   C  11    2.6458     5.1962     6.0828     1.0001     0.0000 
   C  12    5.1962     2.6458     1.7320     6.9282     7.8103     0.0000 
   C  13    6.0828     3.4641     2.6457     7.8102     8.6603     1.0000 
   C  14    4.3589     6.9282     7.8103     2.6458     1.7320     9.5394 
   C  15    6.9282     4.3589     3.4641     8.6602     9.5394     1.7320 
   C  16    6.2450     3.6056     3.0000     7.9373     8.7178     1.7320 
   C  17    5.1962     7.8102     8.6603     3.4641     2.6457    10.3923 
   C  18    7.8102     5.1962     4.3589     9.5394    10.3923     2.6457 
   C  19    7.2111     4.5826     4.0000     8.8882     9.6437     2.6457 
   C  20    7.9373     5.2915     4.5826     9.6437    10.4403     3.0000 
   H  21    1.5967     1.4156     2.4060     3.1512     3.8917     4.0507 
   H  22    1.0812     2.1829     3.1513     2.4059     3.1021     4.8282 
   H  23    0.6200     3.1512     3.8917     1.4156     2.4060     5.6148 
   H  24    0.6200     2.4059     3.1021     2.1829     3.1513     4.8210 
   H  25    3.1512     0.6200     1.0813     4.8281     5.6148     2.4059 
   H  26    2.4059     0.6200     1.5969     4.0506     4.8210     3.1513 
   H  27    3.1022     1.0813     0.6200     4.8211     5.7470     2.1829 
   H  28    3.8917     1.5968     0.6199     5.6148     6.5339     1.4155 
   H  29    2.1829     4.8281     5.6148     0.6200     1.0813     7.3421 
   H  30    1.4155     4.0506     4.8211     0.6199     1.5968     6.5469 
   H  31    2.4059     4.8211     5.7470     1.0813     0.6200     7.4597 
   H  32    3.1512     5.6148     6.5339     1.5968     0.6199     8.2506 
   H  33    4.8211     2.4059     1.4155     6.5469     7.4597     0.6200 
   H  34    5.6149     3.1513     2.1829     7.3422     8.2506     0.6200 
   H  35    4.0507     6.5469     7.4597     2.4059     1.4155     9.1797 
   H  36    4.8282     7.3422     8.2506     3.1513     2.1829     9.9726 
   H  37    6.9559     4.4726     3.5191     8.6824     9.5919     1.8396 
   H  38    5.8142     3.2069     2.7431     7.4796     8.2283     1.8397 
   H  39    5.6148     8.2505     9.0712     3.8917     3.1512    10.8013 
   H  40    4.8210     7.4596     8.2754     3.1021     2.4059    10.0050 
   H  41    8.3333     5.7415     4.8707    10.0650    10.9336     3.1407 
   H  42    7.4070     4.8212     4.3433     9.0479     9.7593     3.1408 
   H  43    8.5255     5.8809     5.1927    10.2247    11.0075     3.6200 
   H  44    6.6018     9.2024    10.0650     4.8708     4.0130    11.7968 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14   10.3923     0.0000 
   C  15    1.0000    11.2694     0.0000 
   C  16    1.0000    10.4403     1.7320     0.0000 
   C  17   11.2694     1.0000    12.1244    11.3578     0.0000 
   C  18    1.7320    12.1244     1.0000     2.0000    13.0000     0.0000 
   C  19    1.7320    11.3578     2.0000     1.0000    12.2882     1.7320 
   C  20    2.0000    12.1655     1.7320     1.7320    13.0767     1.0000 
   H  21    4.8211     5.6148     5.7470     4.8263     6.5338     6.5470 
   H  22    5.6149     4.8210     6.5339     5.6193     5.7469     7.3422 
   H  23    6.5338     4.0507     7.3421     6.7558     4.8211     8.2505 
   H  24    5.7469     4.8282     6.5469     5.9981     5.6149     7.4596 
   H  25    3.1022     7.3421     4.0507     3.1102     8.2506     4.8211 
   H  26    3.8918     6.5469     4.8282     3.8982     7.4596     5.6149 
   H  27    3.1512     7.4597     3.8917     3.5889     8.2754     4.8281 
   H  28    2.4059     8.2506     3.1021     2.9560     9.0713     4.0506 
   H  29    8.2506     2.4059     9.0712     8.4274     3.1022     9.9726 
   H  30    7.4597     3.1512     8.2754     7.6548     3.8917     9.1797 
   H  31    8.2754     2.1829     9.1797     8.2784     3.1512    10.0051 
   H  32    9.0713     1.4155     9.9726     9.0740     2.4059    10.8013 
   H  33    1.5967     9.1797     2.1829     2.3451    10.0051     3.1512 
   H  34    1.0812     9.9726     1.4155     2.0295    10.8013     2.4059 
   H  35   10.0051     0.6200    10.9035    10.0076     1.5967    11.7354 
   H  36   10.8013     0.6200    11.6976    10.8037     1.0812    12.5319 
   H  37    1.4157    11.3139     0.6200     2.2900    12.1402     1.4158 
   H  38    1.4158     9.9421     2.2901     0.6201    10.8731     2.6200 
   H  39   11.6975     1.5967    12.5319    11.8230     0.6200    13.4243 
   H  40   10.9035     1.0812    11.7354    11.0379     0.6200    12.6295 
   H  41    2.2900    12.6651     1.4158     2.6199    13.5286     0.6200 
   H  42    2.2901    11.4562     2.6200     1.4158    12.4042     2.2901 
   H  43    2.6200    12.7289     2.2901     2.2901    13.6479     1.4158 
   H  44   12.6651     2.2901    13.5286    12.7289     1.4158    14.3967 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    5.7557     6.5508     0.0000 
   H  22    6.5416     7.3456     0.7971     0.0000 
   H  23    7.7334     8.4274     2.2064     1.6888     0.0000 
   H  24    6.9829     7.6548     1.6888     1.4515     0.7971     0.0000 
   H  25    4.0630     4.8263     1.7321     2.5292     3.6917     2.9752 
   H  26    4.8385     5.6193     0.9350     1.7320     2.9752     2.3120 
   H  27    4.5875     5.1245     2.3122     2.9753     3.4641     2.6670 
   H  28    3.9399     4.3997     2.9753     3.6918     4.2611     3.4641 
   H  29    9.3908    10.1194     3.6917     2.9752     1.7321     2.5292 
   H  30    8.6245     9.3390     2.9752     2.3120     0.9350     1.7321 
   H  31    9.1852    10.0076     3.4641     2.6670     2.3122     2.9753 
   H  32    9.9776    10.8036     4.2611     3.4641     2.9753     3.6918 
   H  33    3.2657     3.5889     3.8190     4.5664     5.1961     4.3990 
   H  34    2.8113     2.9561     4.5665     5.3283     5.9932     5.1962 
   H  35   10.9081    11.7376     5.1961     4.3990     3.8190     4.5664 
   H  36   11.7019    12.5340     5.9932     5.1962     4.5665     5.3283 
   H  37    2.6199     2.2900     5.8840     6.6547     7.3281     6.5312 
   H  38    1.4158     2.2901     4.3418     5.1263     6.3492     5.6128 
   H  39   12.7651    13.5338     7.0108     6.2331     5.1962     5.9932 
   H  40   11.9842    12.7458     6.2331     5.4610     4.3991     5.1962 
   H  41    2.2900     1.4157     7.1101     7.9028     8.7549     7.9604 
   H  42    0.6201     1.4158     5.8977     6.6669     7.9536     7.2260 
   H  43    1.4158     0.6200     7.1158     7.9079     9.0238     8.2551 
   H  44   13.6479    14.4528     7.9027     7.1100     6.2362     7.0292 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.4515     1.6889     0.0000 
   H  28    1.6888     2.2064     0.7971     0.0000 
   H  29    5.3282     4.5664     5.1962     5.9932     0.0000 
   H  30    4.5664     3.8189     4.3991     5.1962     0.7971     0.0000 
   H  31    5.1962     4.3990     5.4611     6.2332     1.4515     1.6888 
   H  32    5.9932     5.1961     6.2332     7.0108     1.6888     2.2063 
   H  33    2.3121     2.9753     1.7320     0.9350     6.9282     6.1311 
   H  34    2.9753     3.6919     2.5292     1.7321     7.7253     6.9283 
   H  35    6.9282     6.1311     7.1458     7.9279     2.3121     2.9752 
   H  36    7.7253     6.9282     7.9280     8.7128     2.9753     3.6918 
   H  37    4.2428     4.9904     3.8653     3.0690     9.0599     8.2630 
   H  38    2.6630     3.4290     3.3572     2.8258     7.9895     7.2293 
   H  39    8.7128     7.9279     8.6602     9.4573     3.4641     4.2611 
   H  40    7.9279     7.1457     7.8632     8.6602     2.6670     3.4641 
   H  41    5.3920     6.1817     5.3074     4.5177    10.4828     9.6875 
   H  42    4.2619     5.0067     4.9496     4.3562     9.5729     8.8224 
   H  43    5.3995     6.1883     5.7400     5.0188    10.7084     9.9311 
   H  44    9.6278     8.8336     9.6875    10.4829     4.5177     5.3074 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    7.1458     7.9279     0.0000 
   H  34    7.9280     8.7128     0.7971     0.0000 
   H  35    1.7320     0.9350     8.8488     9.6360     0.0000 
   H  36    2.5292     1.7321     9.6360    10.4248     0.7971     0.0000 
   H  37    9.2660    10.0521     2.1355     1.3413    10.9763    11.7655 
   H  38    7.7698     8.5627     2.3980     2.2860     9.4936    10.2879 
   H  39    3.6917     2.9752    10.3923    11.1894     2.2063     1.6888 
   H  40    2.9752     2.3120     9.5952    10.3923     1.6888     1.4515 
   H  41   10.5599    11.3549     3.5955     2.8161    12.2878    13.0834 
   H  42    9.2748    10.0602     3.7574     3.3700    10.9837    11.7724 
   H  43   10.5638    11.3585     4.2079     3.5650    12.2912    13.0866 
   H  44    4.4690     3.6870    11.4161    12.2120     2.7806     2.0284 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39   12.5237    11.3522     0.0000 
   H  40   11.7267    10.5727     0.7971     0.0000 
   H  41    1.6200     3.2400    13.9417    13.1456     0.0000 
   H  42    3.2400     1.6200    12.8996    12.1274     2.8059     0.0000 
   H  43    2.8059     2.8059    14.1120    13.3261     1.6199     1.6200 
   H  44   13.5515    12.2321     1.2046     1.9203    14.9303    13.7438 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44   15.0179     0.0000 



ATOMIC CHARGES
   O   1   -0.3752410105
   O   2   -0.3752411933
   O   3   -0.3729266034
   O   4   -0.3752495724
   O   5   -0.3927451199
   C   6    0.0711002481
   C   7    0.0711002471
   C   8    0.0711129923
   C   9    0.0714286915
   C  10    0.0711002465
   C  11    0.0711001111
   C  12    0.0727849009
   C  13   -0.0219272657
   C  14    0.0708433093
   C  15   -0.0563892335
   C  16   -0.0563892335
   C  17    0.0675544843
   C  18   -0.0614295547
   C  19   -0.0614295547
   C  20   -0.0617398902
   H  21    0.0582601748
   H  22    0.0582601748
   H  23    0.0582601748
   H  24    0.0582601748
   H  25    0.0582603500
   H  26    0.0582603500
   H  27    0.0582728692
   H  28    0.0582728692
   H  29    0.0582601748
   H  30    0.0582601748
   H  31    0.0582601742
   H  32    0.0582601742
   H  33    0.0609816235
   H  34    0.0609816235
   H  35    0.0582520089
   H  36    0.0582520089
   H  37    0.0621012136
   H  38    0.0621012136
   H  39    0.0579892762
   H  40    0.0579892762
   H  41    0.0617673443
   H  42    0.0617673443
   H  43    0.0617583626
   H  44    0.2094938696


BOND ANGLES
   6    1    8   C3   O3   C3    120.001
   7    2   10   C3   O3   C3    120.001
   9    3   12   C3   O3   C3    120.001
  11    4   14   C3   O3   C3    120.001
  17    5   44   C3   O3   HO    120.001
   1    6    7   O3   C3   C3    120.001
   1    6   21   O3   C3   HC     80.004
   1    6   22   O3   C3   HC    160.002
   7    6   21   C3   C3   HC    159.996
   7    6   22   C3   C3   HC     79.997
  21    6   22   HC   C3   HC     79.999
   2    7    6   O3   C3   C3    120.001
   2    7   23   O3   C3   HC     80.004
   2    7   24   O3   C3   HC    160.002
   6    7   23   C3   C3   HC    159.996
   6    7   24   C3   C3   HC     79.997
  23    7   24   HC   C3   HC     79.999
   1    8    9   O3   C3   C3    119.998
   1    8   25   O3   C3   HC    160.004
   1    8   26   O3   C3   HC     79.997
   9    8   25   C3   C3   HC     79.998
   9    8   26   C3   C3   HC    160.005
  25    8   26   HC   C3   HC     80.007
   3    9    8   O3   C3   C3    119.998
   3    9   27   O3   C3   HC    160.004
   3    9   28   O3   C3   HC     79.995
   8    9   27   C3   C3   HC     79.998
   8    9   28   C3   C3   HC    160.007
  27    9   28   HC   C3   HC     80.009
   2   10   11   O3   C3   C3    119.998
   2   10   29   O3   C3   HC    160.004
   2   10   30   O3   C3   HC     79.995
  11   10   29   C3   C3   HC     79.998
  11   10   30   C3   C3   HC    160.007
  29   10   30   HC   C3   HC     80.009
   4   11   10   O3   C3   C3    119.998
   4   11   31   O3   C3   HC    160.004
   4   11   32   O3   C3   HC     79.995
  10   11   31   C3   C3   HC     79.998
  10   11   32   C3   C3   HC    160.007
  31   11   32   HC   C3   HC     80.009
   3   12   13   O3   C3  Car    120.001
   3   12   33   O3   C3   HC     79.995
   3   12   34   O3   C3   HC    160.002
  13   12   33  Car   C3   HC    160.004
  13   12   34  Car   C3   HC     79.997
  33   12   34   HC   C3   HC     80.007
  12   13   15   C3  Car  Car    120.001
  12   13   16   C3  Car  Car    120.001
  15   13   16  Car  Car  Car    119.999
   4   14   17   O3   C3   C3    120.001
   4   14   35   O3   C3   HC     79.995
   4   14   36   O3   C3   HC    160.002
  17   14   35   C3   C3   HC    160.004
  17   14   36   C3   C3   HC     79.997
  35   14   36   HC   C3   HC     80.007
  13   15   18  Car  Car  Car    120.001
  13   15   37  Car  Car   HC    119.998
  18   15   37  Car  Car   HC    120.002
  13   16   19  Car  Car  Car    120.001
  13   16   38  Car  Car   HC    120.002
  19   16   38  Car  Car   HC    119.997
   5   17   14   O3   C3   C3    120.001
   5   17   39   O3   C3   HC     80.004
   5   17   40   O3   C3   HC    160.002
  14   17   39   C3   C3   HC    159.996
  14   17   40   C3   C3   HC     79.997
  39   17   40   HC   C3   HC     79.999
  15   18   20  Car  Car  Car    120.001
  15   18   41  Car  Car   HC    120.002
  20   18   41  Car  Car   HC    119.998
  16   19   20  Car  Car  Car    120.001
  16   19   42  Car  Car   HC    119.997
  20   19   42  Car  Car   HC    120.002
  18   20   19  Car  Car  Car    119.999
  18   20   43  Car  Car   HC    120.001
  19   20   43  Car  Car   HC    120.001


TORSION ANGLES
   8    1    6    7    179.974
   8    1    6   21      0.026
   8    1    6   22      0.026
   6    1    8    9    179.974
   6    1    8   25      0.026
   6    1    8   26      0.026
  10    2    7    6    179.974
  10    2    7   23      0.026
  10    2    7   24      0.026
   7    2   10   11    179.974
   7    2   10   29      0.026
   7    2   10   30      0.026
  12    3    9    8    179.974
  12    3    9   27      0.026
  12    3    9   28      0.026
   9    3   12   13    179.974
   9    3   12   33      0.026
   9    3   12   34      0.026
  14    4   11   10    179.974
  14    4   11   31      0.026
  14    4   11   32      0.026
  11    4   14   17    179.974
  11    4   14   35      0.026
  11    4   14   36      0.026
  44    5   17   14    179.974
  44    5   17   39      0.026
  44    5   17   40      0.026
   1    6    7    2    179.974
   1    6    7   23      0.026
   1    6    7   24      0.026
  21    6    7    2      0.026
  21    6    7   23    179.974
  21    6    7   24    179.974
  22    6    7    2      0.026
  22    6    7   23    179.974
  22    6    7   24    179.974
   1    8    9    3    179.974
   1    8    9   27      0.026
   1    8    9   28      0.026
  25    8    9    3      0.026
  25    8    9   27    179.974
  25    8    9   28    179.974
  26    8    9    3      0.026
  26    8    9   27    179.974
  26    8    9   28    179.974
   2   10   11    4    179.974
   2   10   11   31      0.026
   2   10   11   32      0.026
  29   10   11    4      0.026
  29   10   11   31    179.974
  29   10   11   32    179.974
  30   10   11    4      0.026
  30   10   11   31    179.974
  30   10   11   32    179.974
   3   12   13   15    179.974
   3   12   13   16      0.026
  33   12   13   15      0.026
  33   12   13   16    179.974
  34   12   13   15      0.026
  34   12   13   16    179.974
  12   13   15   18    179.974
  12   13   15   37      0.026
  16   13   15   18      0.026
  16   13   15   37    179.974
  12   13   16   19    179.974
  12   13   16   38      0.026
  15   13   16   19      0.026
  15   13   16   38    179.974
   4   14   17    5    179.974
   4   14   17   39      0.026
   4   14   17   40      0.026
  35   14   17    5      0.026
  35   14   17   39    179.974
  35   14   17   40    179.974
  36   14   17    5      0.026
  36   14   17   39    179.974
  36   14   17   40    179.974
  13   15   18   20      0.026
  13   15   18   41    179.974
  37   15   18   20    179.974
  37   15   18   41      0.026
  13   16   19   20      0.026
  13   16   19   42    179.974
  38   16   19   20    179.974
  38   16   19   42      0.026
  15   18   20   19      0.026
  15   18   20   43    179.974
  41   18   20   19    179.974
  41   18   20   43      0.026
  16   19   20   18      0.026
  16   19   20   43    179.974
  42   19   20   18    179.974
  42   19   20   43      0.026