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ethyl 3-hydroxy-3-phenyl-propanoate
ethyl 3-hydroxy-3-phenyl-propanoate ID: AN-17296
CAS:33401-74-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(CC(=O)OCC)c1ccccc1	99818
FORMULA: C11H14O3
MASS: 194.2271
EXACT MASS: 194.0942943
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7320     1.7321     0.0000 
   C   4    1.0000     2.6458     2.0000     0.0000 
   C   5    1.7320     1.7321     1.7320     1.0000     0.0000 
   C   6    1.7320     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    2.0000     4.3589     3.6055     1.7320     2.6457     1.0000 
   C   8    2.6457     3.6056     3.6055     1.7320     2.0000     1.0000 
   C   9    2.0000     1.0001     1.0000     1.7320     1.0000     2.6457 
   C  10    3.0000     5.1962     4.5826     2.6457     3.4641     1.7320 
   C  11    3.4641     4.5826     4.5826     2.6457     3.0000     1.7320 
   C  12    3.6055     5.2915     5.0000     3.0000     3.6055     2.0000 
   C  13    3.6056     1.0000     2.0000     3.4641     2.6458     4.3589 
   C  14    4.5826     1.7320     3.0000     4.3589     3.4641     5.1962 
   H  15    0.9341     2.0791     1.1500     0.8500     0.9341     1.8500 
   H  16    2.0295     2.1829     2.3451     1.0813     0.6200     1.4156 
   H  17    2.3451     1.4155     2.0295     1.5968     0.6200     2.1829 
   H  18    1.7732     4.4726     3.4849     1.8396     2.8291     1.4157 
   H  19    2.8292     3.2069     3.4849     1.8397     1.7733     1.4158 
   H  20    3.3533     5.7415     5.0104     3.1407     4.0130     2.2900 
   H  21    4.0130     4.8212     5.0104     3.1408     3.3533     2.2901 
   H  22    0.6200     2.7431     1.2346     1.4158     1.8396     2.2901 
   H  23    4.2100     5.8809     5.6200     3.6200     4.2100     2.6200 
   H  24    3.8981     1.5967     2.1943     3.8917     3.1512     4.8281 
   H  25    3.1102     1.0812     1.4332     3.1021     2.4059     4.0506 
   H  26    4.5067     1.5200     3.0634     4.1517     3.1995     4.9156 
   H  27    5.1927     2.2900     3.6200     4.9340     4.0130     5.7415 
   H  28    4.7390     2.1114     3.0634     4.6403     3.8121     5.5322 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.4641     3.0000     0.0000 
   C  10    1.0000     2.0000     4.3589     0.0000 
   C  11    2.0000     1.0000     4.0000     1.7320     0.0000 
   C  12    1.7320     1.7320     4.5826     1.0000     1.0000     0.0000 
   C  13    5.1962     4.5826     1.7321     6.0828     5.5678     6.2450 
   C  14    6.0828     5.2915     2.6458     6.9282     6.2450     7.0000 
   H  15    2.5045     2.5045     1.0828     3.4601     3.4601     3.8500 
   H  16    2.4059     1.4332     1.5967     3.1022     2.4267     3.1102 
   H  17    3.1512     2.1944     1.0812     3.8917     3.1671     3.8982 
   H  18    0.6200     2.2900     3.5191     1.4158     2.6199     2.2900 
   H  19    2.2901     0.6201     2.7431     2.6200     1.4158     2.2901 
   H  20    1.4158     2.6199     4.8707     0.6200     2.2900     1.4157 
   H  21    2.6200     1.4158     4.3433     2.2901     0.6201     1.4158 
   H  22    2.6200     3.1407     1.7732     3.6200     4.0130     4.2100 
   H  23    2.2901     2.2901     5.1927     1.4158     1.4158     0.6200 
   H  24    5.6148     5.1245     2.1829     6.5338     6.1177     6.7558 
   H  25    4.8210     4.3997     1.4155     5.7469     5.3983     5.9981 
   H  26    5.8449     4.9081     2.5121     6.6400     5.8323     6.6344 
   H  27    6.6486     5.7745     3.2380     7.4716     6.7056     7.4970 
   H  28    6.3723     5.7166     2.9083     7.2581     6.6898     7.3996 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    2.7609     3.7111     0.0000 
   H  16    3.1512     3.8917     1.4255     0.0000 
   H  17    2.4059     3.1021     1.4963     0.7971     0.0000 
   H  18    5.2330     6.1647     2.4758     2.7169     3.3946     0.0000 
   H  19    4.2029     4.8399     2.4759     1.1541     1.7992     2.8059 
   H  20    6.6018     7.4716     3.9197     3.6870     4.4690     1.6200 
   H  21    5.8193     6.4222     3.9197     2.7467     3.4185     3.2400 
   H  22    3.2069     4.2029     0.9071     2.2860     2.3980     2.3716 
   H  23    6.8428     7.5792     4.4700     3.6980     4.4781     2.8059 
   H  24    0.6200     1.0813     3.1269     3.6917     2.9752     5.5965 
   H  25    0.6200     1.5968     2.3300     2.9752     2.3120     4.7998 
   H  26    1.1766     0.6200     3.5948     3.5532     2.7563     5.9861 
   H  27    1.6199     0.6200     4.3116     4.4026     3.6062     6.7522 
   H  28    1.1766     0.6200     3.9232     4.2935     3.5239     6.3987 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.2400     0.0000 
   H  21    1.6200     2.8059     0.0000 
   H  22    3.2380     3.9665     4.5380     0.0000 
   H  23    2.8059     1.6199     1.6200     4.8185     0.0000 
   H  24    4.7740     7.0291     6.3937     3.4289     7.3612     0.0000 
   H  25    4.0920     6.2361     5.7092     2.6629     6.6082     0.7971 
   H  26    4.4174     7.2051     5.9661     4.2001     7.1968     1.5201 
   H  27    5.2915     8.0260     6.8428     4.8212     8.0643     1.6309 
   H  28    5.3013     7.7784     6.9039     4.2961     7.9915     0.8924 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    1.7880     0.0000 
   H  27    2.2128     0.8768     0.0000 
   H  28    1.6343     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3866376972
   O   2   -0.4648408392
   O   3   -0.2507456622
   C   4    0.0902197029
   C   5    0.0749928262
   C   6   -0.0186295076
   C   7   -0.0561133486
   C   8   -0.0561133486
   C   9    0.3098898344
   C  10   -0.0614204660
   C  11   -0.0614204660
   C  12   -0.0617396595
   C  13    0.0896487287
   C  14   -0.0305884472
   H  15    0.0648790455
   H  16    0.0406428766
   H  17    0.0406428766
   H  18    0.0621103840
   H  19    0.0621103840
   H  20    0.0617674584
   H  21    0.0617674584
   H  22    0.2102475505
   H  23    0.0617583635
   H  24    0.0694455370
   H  25    0.0694455370
   H  26    0.0262269595
   H  27    0.0262269595
   H  28    0.0262269595


BOND ANGLES
   4    1   22   C3   O3   HO    120.001
   9    2   13   C2   O3   C3    119.998
   1    4    5   O3   C3   C3    119.999
   1    4    6   O3   C3  Car    120.001
   1    4   15   O3   C3   HC     59.999
   5    4    6   C3   C3  Car    120.001
   5    4   15   C3   C3   HC     59.999
   6    4   15  Car   C3   HC    179.974
   4    5    9   C3   C3   C2    120.001
   4    5   16   C3   C3   HC     80.004
   4    5   17   C3   C3   HC    160.002
   9    5   16   C2   C3   HC    159.996
   9    5   17   C2   C3   HC     79.997
  16    5   17   HC   C3   HC     79.999
   4    6    7   C3  Car  Car    120.001
   4    6    8   C3  Car  Car    120.001
   7    6    8  Car  Car  Car    119.999
   6    7   10  Car  Car  Car    120.001
   6    7   18  Car  Car   HC    119.998
  10    7   18  Car  Car   HC    120.002
   6    8   11  Car  Car  Car    120.001
   6    8   19  Car  Car   HC    120.002
  11    8   19  Car  Car   HC    119.997
   2    9    3   O3   C2   O2    120.001
   2    9    5   O3   C2   C3    119.998
   3    9    5   O2   C2   C3    120.001
   7   10   12  Car  Car  Car    120.001
   7   10   20  Car  Car   HC    120.002
  12   10   20  Car  Car   HC    119.998
   8   11   12  Car  Car  Car    120.001
   8   11   21  Car  Car   HC    119.997
  12   11   21  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    119.999
  10   12   23  Car  Car   HC    120.001
  11   12   23  Car  Car   HC    120.001
   2   13   14   O3   C3   C3    120.001
   2   13   24   O3   C3   HC    159.996
   2   13   25   O3   C3   HC     79.997
  14   13   24   C3   C3   HC     80.004
  14   13   25   C3   C3   HC    160.002
  24   13   25   HC   C3   HC     79.999
  13   14   26   C3   C3   HC     90.001
  13   14   27   C3   C3   HC    179.974
  13   14   28   C3   C3   HC     89.999
  26   14   27   HC   C3   HC     90.000
  26   14   28   HC   C3   HC    179.974
  27   14   28   HC   C3   HC     90.000


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


CHIRAL ATOMS
  25   13   14   28      0.026