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1-(2,6-dihydroxy-4-methyl-phenyl)ethanone
1-(2,6-dihydroxy-4-methyl-phenyl)ethanone ID: AN-13458
CAS:1634-34-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1c(c(O)cc(c1)C)C(=O)C	10419531
FORMULA: C9H10O3
MASS: 166.1739
EXACT MASS: 166.0629942
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    1.7321     2.9999     0.0000 
   C   4    1.7321     1.7320     1.7320     0.0000 
   C   5    2.6458     2.6457     3.6055     2.0000     0.0000 
   C   6    1.0001     2.6457     2.0000     1.0000     1.7320     0.0000 
   C   7    2.6458     1.0000     2.6457     1.0000     1.7320     1.7320 
   C   8    1.7321     2.9999     3.0000     1.7320     1.0000     1.0000 
   C   9    3.0000     1.7320     3.4641     1.7320     1.0000     2.0000 
   C  10    2.0000     2.0000     1.0000     1.0000     3.0000     1.7320 
   C  11    3.4641     3.4641     4.5826     3.0000     1.0000     2.6457 
   C  12    3.0000     1.7320     1.7320     1.7320     3.6055     2.6457 
   H  13    1.8397     3.6200     3.3533     2.2901     1.4158     1.4158 
   H  14    3.6201     1.8397     4.0130     2.2901     1.4158     2.6200 
   H  15    3.1995     3.8121     4.5067     3.0634     1.1766     2.5121 
   H  16    4.0131     4.0130     5.1927     3.6200     1.6200     3.2380 
   H  17    3.8121     3.1995     4.7390     3.0634     1.1766     2.9083 
   H  18    3.0634     1.1121     2.1114     1.5200     3.1879     2.5121 
   H  19    3.6201     1.8397     2.2901     2.2901     4.0601     3.2380 
   H  20    3.0634     2.3520     1.5200     2.1114     4.0750     2.9083 
   H  21    0.6200     4.0130     2.2901     2.2901     2.8292     1.4158 
   H  22    4.0131     0.6201     3.6200     2.2901     2.8292     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.6457     2.6457     0.0000 
   C  11    2.6457     1.7320     1.7320     4.0000     0.0000 
   C  12    2.0000     3.4641     3.0000     1.0000     4.5826     0.0000 
   H  13    2.6200     0.6201     2.2901     3.1408     1.8397     4.0130 
   H  14    1.4158     2.2901     0.6201     3.1408     1.8397     3.3533 
   H  15    2.9083     1.5200     2.1114     4.0478     0.6200     4.7390 
   H  16    3.2380     2.2901     2.2901     4.6200     0.6200     5.1927 
   H  17    2.5121     2.1114     1.5200     4.0478     0.6200     4.5067 
   H  18    1.4956     3.1995     2.4825     1.1766     4.1339     0.6200 
   H  19    2.3716     4.0130     3.3533     1.6200     5.0104     0.6201 
   H  20    2.5558     3.8121     3.5505     1.1766     5.0675     0.6200 
   H  21    3.1408     1.8397     3.3533     2.6200     3.5192     3.6200 
   H  22    1.4158     3.3533     1.8397     2.6200     3.5192     2.2901 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8060     0.0000 
   H  15    1.4245     2.3470     0.0000 
   H  16    2.2901     2.2901     0.8768     0.0000 
   H  17    2.3470     1.4245     1.2400     0.8768     0.0000 
   H  18    3.7870     2.7824     4.3511     4.7316     4.0019     0.0000 
   H  19    4.5802     3.6200     5.2181     5.6083     4.8733     0.8768 
   H  20    4.3170     3.9390     5.1724     5.6842     5.0373     1.2399 
   H  21    1.7320     3.9666     3.1552     4.0130     3.9475     3.6727 
   H  22    3.9666     1.7320     3.9475     4.0130     3.1552     1.6779 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    4.2400     3.6727     0.0000 
   H  22    2.2901     2.9056     4.5380     0.0000 



ATOMIC CHARGES
   O   1   -0.5059350445
   O   2   -0.5059350445
   O   3   -0.2921059406
   C   4    0.0997462886
   C   5   -0.0435182664
   C   6    0.1310803069
   C   7    0.1310803069
   C   8   -0.0163306874
   C   9   -0.0163306874
   C  10    0.1671263066
   C  11   -0.0394799839
   C  12   -0.0011604416
   H  13    0.0656817600
   H  14    0.0656817600
   H  15    0.0277561179
   H  16    0.0277561179
   H  17    0.0277561179
   H  18    0.0309346703
   H  19    0.0309346703
   H  20    0.0309346703
   H  21    0.2921635014
   H  22    0.2921635014


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


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