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4-[(E)-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol
4-[(E)-1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]phenol ID: AN-41690
CAS:56-53-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1ccc(/C(=C(\CC)/c2ccc(O)cc2)/CC)cc1	448537
FORMULA: C18H20O2
MASS: 268.3502
EXACT MASS: 268.1463299
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    8.5440     0.0000 
   C   3    4.0000     4.5826     0.0000 
   C   4    4.5826     4.0000     1.0001     0.0000 
   C   5    4.5826     4.3589     1.0000     1.7321     0.0000 
   C   6    4.3589     4.5826     1.7321     1.0000     2.6458     0.0000 
   C   7    5.5678     3.0000     1.7321     1.0000     2.0000     1.7320 
   C   8    3.0000     5.5678     1.0000     1.7321     1.7320     2.0000 
   C   9    4.3589     5.1962     1.7320     2.6458     1.0000     3.4641 
   C  10    5.1962     4.3589     2.6458     1.7320     3.4641     1.0000 
   C  11    2.6457     6.2450     1.7320     2.6458     2.0000     3.0000 
   C  12    6.2450     2.6457     2.6458     1.7320     3.0000     2.0000 
   C  13    2.6458     6.0000     1.7321     2.0000     2.6458     1.7320 
   C  14    6.0000     2.6458     2.0000     1.7321     1.7320     2.6458 
   C  15    1.7320     7.2111     2.6457     3.4641     3.0000     3.6056 
   C  16    7.2111     1.7320     3.4641     2.6457     3.6056     3.0000 
   C  17    1.7321     7.0000     2.6458     3.0000     3.4641     2.6457 
   C  18    7.0000     1.7321     3.0000     2.6458     2.6457     3.4641 
   C  19    1.0000     7.5498     3.0000     3.6056     3.6055     3.4641 
   C  20    7.5498     1.0000     3.6056     3.0000     3.4641     3.6055 
   H  21    4.9968     3.7689     1.0812     1.4156     0.6199     2.4060 
   H  22    5.1331     4.1190     1.5967     2.1829     0.6199     3.1512 
   H  23    3.7689     4.9968     1.4155     1.0812     2.4059     0.6200 
   H  24    4.1190     5.1331     2.1829     1.5967     3.1512     0.6199 
   H  25    4.9156     4.9753     2.9083     2.1114     3.8121     1.1766 
   H  26    5.7415     4.3317     3.2380     2.2900     4.0130     1.6199 
   H  27    5.5322     3.7437     2.5121     1.5200     3.1995     1.1766 
   H  28    4.9753     4.9156     2.1114     2.9083     1.1766     3.8121 
   H  29    4.3318     5.7415     2.2901     3.2380     1.6200     4.0131 
   H  30    3.7437     5.5322     1.5200     2.5121     1.1766     3.1995 
   H  31    3.1407     6.1257     1.8396     2.8292     1.7732     3.3533 
   H  32    6.1257     3.1407     2.8292     1.8396     3.3533     1.7732 
   H  33    3.1408     5.7153     1.8397     1.7732     2.8292     1.2347 
   H  34    5.7153     3.1408     1.7732     1.8397     1.2347     2.8292 
   H  35    1.8396     7.6540     3.1407     4.0130     3.3533     4.2100 
   H  36    7.6540     1.8396     4.0130     3.1407     4.2100     3.3533 
   H  37    1.8397     7.3297     3.1408     3.3533     4.0130     2.8292 
   H  38    7.3297     1.8397     3.3533     3.1408     2.8292     4.0130 
   H  39    0.6200     8.9210     4.3433     5.0104     4.8212     4.8708 
   H  40    8.9210     0.6200     5.0104     4.3433     4.8708     4.8212 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    3.0000     2.0000     0.0000 
   C  10    2.0000     3.0000     4.3589     0.0000 
   C  11    3.4641     1.0000     1.7320     4.0000     0.0000 
   C  12    1.0000     3.4641     4.0000     1.7320     4.3589     0.0000 
   C  13    3.0000     1.0001     3.0000     2.6457     1.7321     3.6055 
   C  14    1.0001     3.0000     2.6457     3.0000     3.6055     1.7321 
   C  15    4.3589     1.7320     2.6457     4.5826     1.0000     5.1962 
   C  16    1.7320     4.3589     4.5826     2.6457     5.1962     1.0000 
   C  17    4.0000     1.7321     3.6056     3.4641     2.0000     4.5826 
   C  18    1.7321     4.0000     3.4641     3.6056     4.5826     2.0000 
   C  19    4.5826     2.0000     3.4641     4.3589     1.7320     5.2915 
   C  20    2.0000     4.5826     4.3589     3.4641     5.2915     1.7320 
   H  21    1.4333     2.0295     1.5967     3.1022     2.5068     2.4267 
   H  22    2.1944     2.3450     1.0812     3.8917     2.5068     3.1671 
   H  23    2.0295     1.4332     3.1021     1.5968     2.4267     2.5068 
   H  24    2.3450     2.1944     3.8917     1.0812     3.1671     2.5068 
   H  25    2.5557     3.0634     4.6402     0.6200     4.0478     2.3520 
   H  26    2.3715     3.6200     4.9339     0.6200     4.6200     1.8396 
   H  27    1.4955     3.0634     4.1517     0.6200     4.0477     1.1121 
   H  28    3.0634     2.5557     0.6200     4.6402     2.3520     4.0478 
   H  29    3.6201     2.3716     0.6201     4.9340     1.8397     4.6201 
   H  30    3.0634     1.4955     0.6200     4.1517     1.1121     4.0477 
   H  31    3.5192     1.4157     1.2347     4.3433     0.6200     4.4726 
   H  32    1.4157     3.5192     4.3433     1.2347     4.4726     0.6200 
   H  33    2.7431     1.4158     3.3533     2.0699     2.2901     3.2069 
   H  34    1.4158     2.7431     2.0699     3.3533     3.2069     2.2901 
   H  35    4.8708     2.2900     2.8292     5.1927     1.4158     5.7415 
   H  36    2.2900     4.8708     5.1927     2.8292     5.7415     1.4158 
   H  37    4.3433     2.2901     4.2100     3.5191     2.6200     4.8212 
   H  38    2.2901     4.3433     3.5191     4.2100     4.8212     2.6200 
   H  39    5.9770     3.3533     4.4726     5.7415     2.8292     6.7056 
   H  40    3.3533     5.9770     5.7415     4.4726     6.7056     2.8292 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6056     0.0000 
   C  15    2.0000     4.5826     0.0000 
   C  16    4.5826     2.0000     6.0828     0.0000 
   C  17    1.0000     4.5826     1.7321     5.5678     0.0000 
   C  18    4.5826     1.0000     5.5678     1.7321     5.5678     0.0000 
   C  19    1.7321     5.0000     1.0000     6.2450     1.0001     6.0000 
   C  20    5.0000     1.7321     6.2450     1.0000     6.0000     1.0001 
   H  21    2.8113     1.1267     3.4977     2.9899     3.7220     2.0784 
   H  22    3.2657     1.6278     3.4977     3.6167     4.0761     2.3875 
   H  23    1.1266     2.8113     2.9898     3.4977     2.0783     3.7220 
   H  24    1.6278     3.2657     3.6167     3.4977     2.3875     4.0761 
   H  25    2.5121     3.5505     4.5067     3.2566     3.1995     4.2047 
   H  26    3.2379     3.3533     5.1927     2.6008     4.0130     3.8242 
   H  27    2.9083     2.4825     4.7390     2.0403     3.8121     3.0148 
   H  28    3.5505     2.5121     3.2566     4.5067     4.2047     3.1995 
   H  29    3.3533     3.2380     2.6009     5.1928     3.8243     4.0130 
   H  30    2.4825     2.9083     2.0403     4.7390     3.0148     3.8121 
   H  31    2.2901     3.4849     1.4158     5.2330     2.6200     4.4186 
   H  32    3.4849     2.2901     5.2330     1.4158     4.4186     2.6200 
   H  33    0.6200     3.4849     2.6200     4.2029     1.4158     4.4187 
   H  34    3.4849     0.6200     4.2029     2.6200     4.4187     1.4158 
   H  35    2.6200     5.0104     0.6200     6.6018     2.2901     5.9770 
   H  36    5.0104     2.6200     6.6018     0.6200     5.9770     2.2901 
   H  37    1.4158     5.0104     2.2901     5.8193     0.6200     5.9770 
   H  38    5.0104     1.4158     5.8193     2.2901     5.9770     0.6200 
   H  39    3.1408     6.3328     1.8397     7.6540     2.2901     7.3297 
   H  40    6.3328     3.1408     7.6540     1.8397     7.3297     2.2901 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    6.5574     0.0000 
   H  21    4.0023     2.8556     0.0000 
   H  22    4.1712     3.3039     0.7970     0.0000 
   H  23    2.8556     4.0023     2.3120     2.9752     0.0000 
   H  24    3.3039     4.1712     2.9752     3.6917     0.7971     0.0000 
   H  25    4.1517     4.0840     3.5240     4.2935     1.6344     0.8924 
   H  26    4.9340     3.5191     3.6063     4.4026     2.2128     1.6309 
   H  27    4.6403     2.8441     2.7563     3.5531     1.7880     1.5200 
   H  28    4.0840     4.1517     1.6343     0.8924     3.5239     4.2935 
   H  29    3.5192     4.9341     2.2128     1.6309     3.6063     4.4027 
   H  30    2.8441     4.6403     1.7879     1.5200     2.7562     3.5531 
   H  31    2.2900     5.2100     2.3583     2.1693     2.8283     3.6051 
   H  32    5.2100     2.2900     2.8284     3.6051     2.3584     2.1693 
   H  33    2.2901     4.7206     2.8610     3.4355     0.7185     1.0202 
   H  34    4.7206     2.2901     0.7185     1.0202     2.8610     3.4355 
   H  35    1.4157     6.7056     3.8988     3.7874     3.5973     4.2354 
   H  36    6.7056     1.4157     3.5974     4.2354     3.8988     3.7874 
   H  37    1.4158     6.3328     4.2219     4.6304     2.3361     2.4458 
   H  38    6.3328     1.4158     2.3361     2.4458     4.2218     4.6304 
   H  39    1.4158     7.9350     5.2854     5.3348     4.2669     4.6716 
   H  40    7.9350     1.4158     4.2669     4.6716     5.2854     5.3348 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    4.9832     5.1842     4.3589     0.0000 
   H  29    5.1843     5.5188     4.7520     0.8768     0.0000 
   H  30    4.3589     4.7519     4.0301     1.2399     0.8769     0.0000 
   H  31    4.4626     4.9591     4.3107     1.8414     1.2347     0.6534 
   H  32    1.8414     1.2346     0.6534     4.4626     4.9592     4.3107 
   H  33    1.8960     2.6457     2.3963     3.8536     3.7760     2.8995 
   H  34    3.8536     3.7759     2.8995     1.8960     2.6458     2.3963 
   H  35    5.1259     5.8049     5.3312     3.4074     2.6458     2.2732 
   H  36    3.4074     2.6457     2.2732     5.1259     5.8050     5.3312 
   H  37    3.1552     4.0130     3.9474     4.8031     4.4422     3.6260 
   H  38    4.8031     4.4422     3.6260     3.1552     4.0131     3.9474 
   H  39    5.4888     6.3006     6.0473     5.0752     4.3589     3.8755 
   H  40    5.0752     4.3589     3.8755     5.4888     6.3006     6.0473 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.6666     0.0000 
   H  33    2.8059     3.0074     0.0000 
   H  34    3.0074     2.8059     3.4724     0.0000 
   H  35    1.6200     5.8080     3.2400     4.5826     0.0000 
   H  36    5.8080     1.6200     4.5826     3.2400     7.1370     0.0000 
   H  37    3.2400     4.5826     1.6200     4.9003     2.8059     6.1810 
   H  38    4.5826     3.2400     4.9003     1.6200     6.1810     2.8059 
   H  39    3.2380     6.6237     3.6739     6.0000     1.7320     8.1202 
   H  40    6.6237     3.2380     6.0000     3.6739     8.1202     1.7320 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    6.4201     0.0000 
   H  39    2.4522     7.6200     0.0000 
   H  40    7.6200     2.4522     9.3240     0.0000 



ATOMIC CHARGES
   O   1   -0.5067685294
   O   2   -0.5067685294
   C   3   -0.0367533842
   C   4   -0.0367533842
   C   5   -0.0296929253
   C   6   -0.0296929253
   C   7   -0.0213639678
   C   8   -0.0213639678
   C   9   -0.0612383787
   C  10   -0.0612383787
   C  11   -0.0508776808
   C  12   -0.0508776808
   C  13   -0.0508776808
   C  14   -0.0508776808
   C  15   -0.0196145729
   C  16   -0.0196145729
   C  17   -0.0196145729
   C  18   -0.0196145729
   C  19    0.1168981674
   C  20    0.1168981674
   H  21    0.0310774813
   H  22    0.0310774813
   H  23    0.0310774813
   H  24    0.0310774813
   H  25    0.0232877863
   H  26    0.0232877863
   H  27    0.0232877863
   H  28    0.0232877863
   H  29    0.0232877863
   H  30    0.0232877863
   H  31    0.0624650814
   H  32    0.0624650814
   H  33    0.0624650814
   H  34    0.0624650814
   H  35    0.0654117090
   H  36    0.0654117090
   H  37    0.0654117090
   H  38    0.0654117090
   H  39    0.2921316229
   H  40    0.2921316229


BOND ANGLES
  19    1   39  Car   O3   HO    120.002
  20    2   40  Car   O3   HO    120.002
   4    3    5   C2   C2   C3    120.001
   4    3    8   C2   C2  Car    119.998
   5    3    8   C3   C2  Car    120.001
   3    4    6   C2   C2   C3    120.001
   3    4    7   C2   C2  Car    119.998
   6    4    7   C3   C2  Car    120.001
   3    5    9   C2   C3   C3    119.999
   3    5   21   C2   C3   HC     80.000
   3    5   22   C2   C3   HC    160.002
   9    5   21   C3   C3   HC    160.002
   9    5   22   C3   C3   HC     80.000
  21    5   22   HC   C3   HC     80.002
   4    6   10   C2   C3   C3    119.999
   4    6   23   C2   C3   HC     79.993
   4    6   24   C2   C3   HC    160.002
  10    6   23   C3   C3   HC    160.009
  10    6   24   C3   C3   HC     80.000
  23    6   24   HC   C3   HC     80.009
   4    7   12   C2  Car  Car    120.001
   4    7   14   C2  Car  Car    119.998
  12    7   14  Car  Car  Car    120.001
   3    8   11   C2  Car  Car    120.001
   3    8   13   C2  Car  Car    119.998
  11    8   13  Car  Car  Car    120.001
   5    9   28   C3   C3   HC     90.001
   5    9   29   C3   C3   HC    179.974
   5    9   30   C3   C3   HC     89.999
  28    9   29   HC   C3   HC     89.995
  28    9   30   HC   C3   HC    179.974
  29    9   30   HC   C3   HC     90.005
   6   10   25   C3   C3   HC     90.001
   6   10   26   C3   C3   HC    179.974
   6   10   27   C3   C3   HC     89.999
  25   10   26   HC   C3   HC     90.000
  25   10   27   HC   C3   HC    179.974
  26   10   27   HC   C3   HC     90.000
   8   11   15  Car  Car  Car    120.001
   8   11   31  Car  Car   HC    119.998
  15   11   31  Car  Car   HC    120.002
   7   12   16  Car  Car  Car    120.001
   7   12   32  Car  Car   HC    119.998
  16   12   32  Car  Car   HC    120.002
   8   13   17  Car  Car  Car    119.998
   8   13   33  Car  Car   HC    120.000
  17   13   33  Car  Car   HC    120.002
   7   14   18  Car  Car  Car    119.998
   7   14   34  Car  Car   HC    120.000
  18   14   34  Car  Car   HC    120.002
  11   15   19  Car  Car  Car    120.001
  11   15   35  Car  Car   HC    120.002
  19   15   35  Car  Car   HC    119.998
  12   16   20  Car  Car  Car    120.001
  12   16   36  Car  Car   HC    120.002
  20   16   36  Car  Car   HC    119.998
  13   17   19  Car  Car  Car    119.998
  13   17   37  Car  Car   HC    120.002
  19   17   37  Car  Car   HC    120.000
  14   18   20  Car  Car  Car    119.998
  14   18   38  Car  Car   HC    120.002
  20   18   38  Car  Car   HC    120.000
   1   19   15   O3  Car  Car    120.001
   1   19   17   O3  Car  Car    119.998
  15   19   17  Car  Car  Car    120.001
   2   20   16   O3  Car  Car    120.001
   2   20   18   O3  Car  Car    119.998
  16   20   18  Car  Car  Car    120.001


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