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3-(4-Hydroxy-3-methoxyphenyl)-1-propanol
3-(4-Hydroxy-3-methoxyphenyl)-1-propanol ID: API-45513
CAS:2305-13-7
Supplier:APIchem

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SMILES:O(c1cc(CCCO)ccc1O)C	ChemMol.com
FORMULA: C10H14O3
MASS: 182.2164
EXACT MASS: 182.0942943
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.0828     0.0000 
   O   3    2.0000     6.2450     0.0000 
   C   4    3.4641     2.6458     4.0000     0.0000 
   C   5    4.3589     1.7321     4.5826     1.0000     0.0000 
   C   6    2.6457     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    1.7320     4.3589     2.6458     1.7320     2.6457     1.0000 
   C   8    5.1962     1.0000     5.5678     1.7321     1.0001     2.6458 
   C   9    3.0000     3.6056     2.6458     1.7320     2.0000     1.0000 
   C  10    1.0000     5.1962     1.7321     2.6457     3.4641     1.7320 
   C  11    2.6457     4.5826     1.7321     2.6457     2.9999     1.7320 
   C  12    1.7320     5.2915     1.0001     2.9999     3.6055     2.0000 
   C  13    1.0000     6.2450     3.0000     3.6055     4.5826     3.0000 
   H  14    3.8917     2.4059     4.5875     0.6200     1.0812     1.5968 
   H  15    3.1022     3.1512     3.9400     0.6200     1.5967     1.0813 
   H  16    4.0506     2.1829     4.0631     1.0812     0.6199     1.4155 
   H  17    4.8281     1.4156     4.8385     1.5967     0.6200     2.1829 
   H  18    1.8397     4.4726     3.1409     1.8397     2.8292     1.4158 
   H  19    5.6148     1.0812     6.1177     2.1829     1.5968     3.1512 
   H  20    4.8211     1.5967     5.3984     1.4156     1.0813     2.4059 
   H  21    3.6200     3.2069     3.1408     1.8396     1.7732     1.4158 
   H  22    3.1408     4.8213     1.8397     3.1408     3.3533     2.2901 
   H  23    6.6018     0.6200     6.8429     3.1408     2.2901     4.0130 
   H  24    2.6200     6.4222     0.6200     4.3433     4.8212     3.3533 
   H  25    1.1766     5.6452     3.0634     3.0148     4.0019     2.4825 
   H  26    1.6200     6.4222     3.6201     3.8242     4.8212     3.3533 
   H  27    1.1766     6.8484     3.0634     4.2047     5.1724     3.5505 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    1.7320     3.0000     0.0000 
   C  10    1.0000     4.3589     2.0000     0.0000 
   C  11    2.0000     4.0000     1.0000     1.7320     0.0000 
   C  12    1.7320     4.5826     1.7320     1.0000     1.0000     0.0000 
   C  13    2.0000     5.2915     3.6055     1.7320     3.4641     2.6457 
   H  14    2.1829     1.4155     2.3451     3.1512     3.2656     3.5888 
   H  15    1.4156     2.1829     2.0295     2.4059     2.8113     2.9561 
   H  16    2.4059     1.5968     1.4332     3.1021     2.4267     3.1102 
   H  17    3.1512     1.0813     2.1943     3.8917     3.1671     3.8981 
   H  18    0.6201     3.5191     2.2901     1.4158     2.6200     2.2901 
   H  19    3.8917     0.6199     3.5888     4.8281     4.5875     5.1245 
   H  20    3.1022     0.6200     2.9561     4.0507     3.9399     4.3997 
   H  21    2.2901     2.7431     0.6200     2.6200     1.4158     2.2901 
   H  22    2.6200     4.3434     1.4158     2.2901     0.6201     1.4158 
   H  23    4.8708     1.4158     4.2100     5.7415     5.1927     5.8808 
   H  24    3.1408     5.8193     2.8292     2.2901     1.8397     1.4158 
   H  25    1.4956     4.6842     3.1879     1.5200     3.1995     2.5121 
   H  26    2.3716     5.4428     4.0601     2.2901     4.0130     3.2380 
   H  27    2.5558     5.9015     4.0750     2.1114     3.8121     2.9083 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.8982     0.0000 
   H  15    3.1102     0.7971     0.0000 
   H  16    4.3997     1.4514     1.6888     0.0000 
   H  17    5.1245     1.6888     2.2063     0.7971     0.0000 
   H  18    1.7733     2.1355     1.3414     2.7169     3.3946     0.0000 
   H  19    5.6193     1.7320     2.5291     2.2063     1.6888     3.8653 
   H  20    4.8263     0.9350     1.7320     1.6888     1.4515     3.0690 
   H  21    4.2100     2.3980     2.2860     1.1541     1.7992     2.8059 
   H  22    4.0130     3.7574     3.3700     2.7467     3.4185     3.2401 
   H  23    6.7056     2.8161     3.5955     2.7806     2.0285     4.9340 
   H  24    3.6200     4.9496     4.3562     4.2619     5.0066     3.6740 
   H  25    0.6200     3.2849     2.5014     3.8558     4.5587     1.1752 
   H  26    0.6201     4.0288     3.2724     4.7107     5.3939     2.0000 
   H  27    0.6200     4.5133     3.7228     4.9615     5.7016     2.3825 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.3572     2.8258     0.0000 
   H  22    4.9496     4.3562     1.6200     0.0000 
   H  23    1.2046     1.9203     3.8242     5.4400     0.0000 
   H  24    6.3937     5.7093     3.2380     1.7320     7.0323     0.0000 
   H  25    5.0024     4.2105     3.7712     3.7870     6.0964     3.6727 
   H  26    5.7107     4.9324     4.6469     4.5802     6.8428     4.2400 
   H  27    6.2368     5.4430     4.6900     4.3170     7.3165     3.6727 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4914502252
   O   2   -0.3949964802
   O   3   -0.5032860458
   C   4   -0.0254926469
   C   5   -0.0257299502
   C   6   -0.0436018809
   C   7   -0.0131293323
   C   8    0.0445024848
   C   9   -0.0548922728
   C  10    0.1615209461
   C  11   -0.0162648968
   C  12    0.1584507482
   C  13    0.0789621893
   H  14    0.0313896483
   H  15    0.0313896483
   H  16    0.0290372388
   H  17    0.0290372388
   H  18    0.0657950121
   H  19    0.0557056622
   H  20    0.0557056622
   H  21    0.0621443712
   H  22    0.0655234399
   H  23    0.2093953935
   H  24    0.2922977025
   H  25    0.0659954482
   H  26    0.0659954482
   H  27    0.0659954482


BOND ANGLES
  10    1   13  Car   O3   C3    120.001
   8    2   23   C3   O3   HO    120.002
  12    3   24  Car   O3   HO    120.000
   5    4    6   C3   C3  Car    120.001
   5    4   14   C3   C3   HC     79.997
   5    4   15   C3   C3   HC    159.996
   6    4   14  Car   C3   HC    160.002
   6    4   15  Car   C3   HC     80.004
  14    4   15   HC   C3   HC     79.999
   4    5    8   C3   C3   C3    119.998
   4    5   16   C3   C3   HC     79.995
   4    5   17   C3   C3   HC    160.004
   8    5   16   C3   C3   HC    160.007
   8    5   17   C3   C3   HC     79.998
  16    5   17   HC   C3   HC     80.009
   4    6    7   C3  Car  Car    120.001
   4    6    9   C3  Car  Car    119.999
   7    6    9  Car  Car  Car    120.001
   6    7   10  Car  Car  Car    120.001
   6    7   18  Car  Car   HC    119.997
  10    7   18  Car  Car   HC    120.002
   2    8    5   O3   C3   C3    119.998
   2    8   19   O3   C3   HC     79.995
   2    8   20   O3   C3   HC    160.004
   5    8   19   C3   C3   HC    160.007
   5    8   20   C3   C3   HC     79.998
  19    8   20   HC   C3   HC     80.009
   6    9   11  Car  Car  Car    119.999
   6    9   21  Car  Car   HC    120.001
  11    9   21  Car  Car   HC    120.001
   1   10    7   O3  Car  Car    120.001
   1   10   12   O3  Car  Car    120.001
   7   10   12  Car  Car  Car    119.999
   9   11   12  Car  Car  Car    120.001
   9   11   22  Car  Car   HC    120.002
  12   11   22  Car  Car   HC    119.997
   3   12   10   O3  Car  Car    120.001
   3   12   11   O3  Car  Car    119.998
  10   12   11  Car  Car  Car    120.001
   1   13   25   O3   C3   HC     90.001
   1   13   26   O3   C3   HC    179.974
   1   13   27   O3   C3   HC     89.999
  25   13   26   HC   C3   HC     89.995
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.005


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