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1-(2-hydroxy-5-isopropyl-phenyl)ethanone
1-(2-hydroxy-5-isopropyl-phenyl)ethanone ID: AN-2390
CAS:1634-36-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1c(cc(C(C)C)cc1)C(=O)C	11480784
FORMULA: C11H14O2
MASS: 178.2277
EXACT MASS: 178.0993797
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    4.0000     4.3589     0.0000 
   C   4    3.0000     3.4641     1.0000     0.0000 
   C   5    4.5826     5.1961     1.0000     1.7320     0.0000 
   C   6    4.5826     4.5826     1.0001     1.7321     1.7321     0.0000 
   C   7    2.6458     2.6457     1.7320     1.0000     2.6457     2.0000 
   C   8    2.6458     3.6055     1.7320     1.0000     2.0000     2.6458 
   C   9    1.7321     1.7320     2.6457     1.7320     3.4641     3.0000 
   C  10    1.0001     2.0000     2.9999     2.0000     3.6055     3.6055 
   C  11    1.7321     3.0000     2.6457     1.7320     2.9999     3.4641 
   C  12    2.0000     1.0000     3.4641     2.6457     4.3589     3.6056 
   C  13    3.0000     1.7320     3.6055     3.0000     4.5826     3.4641 
   H  14    4.6201     4.9340     0.6201     1.6200     0.8743     0.8743 
   H  15    4.1339     4.9155     1.1766     1.5200     0.6200     2.1115 
   H  16    5.0104     5.7414     1.6200     2.2901     0.6200     2.2901 
   H  17    5.0676     5.1724     1.1767     2.1115     1.5201     0.6200 
   H  18    5.0105     4.8212     1.6200     2.2901     2.2901     0.6200 
   H  19    4.1340     4.0019     1.1766     1.5201     2.1114     0.6200 
   H  20    5.0675     5.5322     1.1766     2.1114     0.6200     1.5201 
   H  21    3.1409     2.8292     1.8397     1.4158     2.8292     1.7732 
   H  22    3.1408     4.2100     1.8396     1.4158     1.7732     2.8292 
   H  23    1.8397     3.3533     3.1408     2.2901     3.3533     4.0131 
   H  24    3.0634     2.1114     3.0148     2.4825     4.0019     2.8442 
   H  25    3.6201     2.2901     3.8242     3.3533     4.8212     3.5191 
   H  26    3.0634     1.5200     4.2047     3.5505     5.1724     4.0841 
   H  27    0.6200     2.2901     4.3433     3.3533     4.8212     5.0105 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    1.7320     1.7320     1.0000     0.0000 
   C  11    2.0000     1.0000     1.7320     1.0000     0.0000 
   C  12    1.7320     3.0000     1.0000     1.7320     2.6457     0.0000 
   C  13    2.0000     3.6055     1.7320     2.6457     3.4641     1.0000 
   H  14    2.2901     2.2901     3.2380     3.6200     3.2380     4.0130 
   H  15    2.5121     1.4955     3.1995     3.1879     2.4824     4.1517 
   H  16    3.2380     2.3715     4.0130     4.0600     3.3532     4.9340 
   H  17    2.5558     2.9083     3.5505     4.0750     3.8121     4.2047 
   H  18    2.3716     3.2380     3.3533     4.0601     4.0130     3.8242 
   H  19    1.4956     2.5121     2.4825     3.1879     3.1995     3.0148 
   H  20    2.9083     2.5558     3.8121     4.0750     3.5504     4.6402 
   H  21    0.6201     2.2901     1.4158     2.2901     2.6200     1.8397 
   H  22    2.2901     0.6200     2.6200     2.2901     1.4158     3.6200 
   H  23    2.6200     1.4158     2.2901     1.4158     0.6201     3.1408 
   H  24    1.4956     3.1879     1.5200     2.5121     3.1995     1.1766 
   H  25    2.3716     4.0601     2.2901     3.2380     4.0130     1.6200 
   H  26    2.5558     4.0750     2.1114     2.9083     3.8121     1.1766 
   H  27    3.1408     2.8292     2.2901     1.4158     1.8397     2.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.0601     0.0000 
   H  15    4.5067     1.3471     0.0000 
   H  16    5.1927     1.4158     0.8768     0.0000 
   H  17    4.0841     0.6950     2.0380     1.9722     0.0000 
   H  18    3.5192     1.4158     2.7145     2.8059     0.8768     0.0000 
   H  19    2.8442     1.3470     2.3521     2.7145     1.2399     0.8768 
   H  20    4.7390     0.6950     1.2400     0.8768     1.1121     1.9721 
   H  21    1.7733     2.2901     2.8250     3.4457     2.3825     2.0000 
   H  22    4.2100     2.2901     1.1751     2.0000     2.9660     3.4457 
   H  23    4.0130     3.7059     2.7823     3.6200     4.3171     4.5802 
   H  24    0.6200     3.4508     3.9636     4.6167     3.4641     2.9109 
   H  25    0.6201     4.2100     4.8188     5.4400     4.1309     3.4641 
   H  26    0.6200     4.6722     5.0675     5.7778     4.7041     4.1309 
   H  27    3.6200     4.9592     4.3206     5.1927     5.4575     5.4752 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.0379     0.0000 
   H  21    1.1752     2.9659     0.0000 
   H  22    2.8250     2.3825     2.8059     0.0000 
   H  23    3.7870     3.9391     3.2401     1.6200     0.0000 
   H  24    2.2242     4.1339     1.1752     3.7712     3.7870     0.0000 
   H  25    2.9109     4.9027     2.0000     4.6469     4.5802     0.8768 
   H  26    3.4641     5.3475     2.3825     4.6900     4.3170     1.2399 
   H  27    4.6037     5.3469     3.6740     3.2380     1.7320     3.6727 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    4.2400     3.6727     0.0000 



ATOMIC CHARGES
   O   1   -0.5060658554
   O   2   -0.2922314514
   C   3   -0.0214919161
   C   4   -0.0439047514
   C   5   -0.0586497975
   C   6   -0.0586497975
   C   7   -0.0443243178
   C   8   -0.0548381363
   C   9    0.0587355571
   C  10    0.1273152245
   C  11   -0.0192130557
   C  12    0.1636103427
   C  13   -0.0012857701
   H  14    0.0343447661
   H  15    0.0235450814
   H  16    0.0235450814
   H  17    0.0235450814
   H  18    0.0235450814
   H  19    0.0235450814
   H  20    0.0235450814
   H  21    0.0628448763
   H  22    0.0621505511
   H  23    0.0654226565
   H  24    0.0309330878
   H  25    0.0309330878
   H  26    0.0309330878
   H  27    0.2921611234


BOND ANGLES
  10    1   27  Car   O3   HO    120.000
   4    3    5  Car   C3   C3    120.001
   4    3    6  Car   C3   C3    120.001
   4    3   14  Car   C3   HC    179.974
   5    3    6   C3   C3   C3    119.998
   5    3   14   C3   C3   HC     60.003
   6    3   14   C3   C3   HC     59.995
   3    4    7   C3  Car  Car    120.001
   3    4    8   C3  Car  Car    119.999
   7    4    8  Car  Car  Car    120.001
   3    5   15   C3   C3   HC     90.000
   3    5   16   C3   C3   HC    179.974
   3    5   20   C3   C3   HC     90.000
  15    5   16   HC   C3   HC     90.000
  15    5   20   HC   C3   HC    179.974
  16    5   20   HC   C3   HC     90.000
   3    6   17   C3   C3   HC     90.004
   3    6   18   C3   C3   HC    179.974
   3    6   19   C3   C3   HC     89.996
  17    6   18   HC   C3   HC     90.000
  17    6   19   HC   C3   HC    179.974
  18    6   19   HC   C3   HC     90.000
   4    7    9  Car  Car  Car    120.001
   4    7   21  Car  Car   HC    119.997
   9    7   21  Car  Car   HC    120.002
   4    8   11  Car  Car  Car    119.999
   4    8   22  Car  Car   HC    120.001
  11    8   22  Car  Car   HC    120.001
   7    9   10  Car  Car  Car    119.999
   7    9   12  Car  Car   C2    120.001
  10    9   12  Car  Car   C2    120.001
   1   10    9   O3  Car  Car    120.001
   1   10   11   O3  Car  Car    119.998
   9   10   11  Car  Car  Car    120.001
   8   11   10  Car  Car  Car    120.001
   8   11   23  Car  Car   HC    120.002
  10   11   23  Car  Car   HC    119.997
   2   12    9   O2   C2  Car    120.001
   2   12   13   O2   C2   C3    119.999
   9   12   13  Car   C2   C3    120.001
  12   13   24   C2   C3   HC     90.001
  12   13   25   C2   C3   HC    179.974
  12   13   26   C2   C3   HC     89.999
  24   13   25   HC   C3   HC     89.995
  24   13   26   HC   C3   HC    179.974
  25   13   26   HC   C3   HC     90.005


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