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2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone
2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone ID: API-28683
CAS:106797-53-9
Supplier:APIchem

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SMILES:OC(C(=O)c1ccc(OCCO)cc1)(C)C	ChemMol.com
FORMULA: C12H16O4
MASS: 224.2530
EXACT MASS: 224.1048590
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.2915     0.0000 
   O   3    2.6458     4.5826     0.0000 
   O   4    7.8102     2.6457     6.5574     0.0000 
   C   5    1.0000     4.5826     1.7321     7.0000     0.0000 
   C   6    2.0000     4.0000     1.0000     6.2450     1.0001     0.0000 
   C   7    2.6458     3.0000     1.7320     5.2915     1.7321     1.0000 
   C   8    1.4142     5.3785     1.5060     7.6590     1.0000     1.4142 
   C   9    1.4142     3.8823     2.3942     6.4296     1.0000     1.4143 
   C  10    2.6457     2.6458     2.6458     5.1962     2.0000     1.7321 
   C  11    3.6056     2.6457     2.0000     4.5826     2.6458     1.7320 
   C  12    4.3589     1.0000     3.6055     3.4641     3.6056     3.0000 
   C  13    3.6055     1.7321     3.4641     4.3589     3.0000     2.6458 
   C  14    4.3589     1.7320     3.0000     3.6055     3.4641     2.6457 
   C  15    6.0828     1.0000     5.0000     1.7320     5.2915     4.5826 
   C  16    7.0000     1.7320     6.0000     1.0000     6.2450     5.5678 
   H  17    1.0698     5.7474     2.1242     8.1157     1.1766     1.9038 
   H  18    1.9038     5.9033     1.6789     8.1028     1.6200     1.9038 
   H  19    1.9038     3.4258     2.0631     5.9080     1.1766     1.0698 
   H  20    1.9038     3.5215     2.9036     6.1314     1.6200     1.9039 
   H  21    1.0697     4.3791     2.8243     6.9674     1.1766     1.9038 
   H  22    1.9038     5.0589     0.8901     7.2266     1.1766     1.0697 
   H  23    2.2146     3.1408     2.8292     5.7415     1.7732     1.8397 
   H  24    3.8242     3.1407     1.7732     4.8212     2.8292     1.8396 
   H  25    3.8242     1.8397     4.0130     4.4726     3.3533     3.1408 
   H  26    4.9340     1.8396     3.3533     3.2069     4.0130     3.1407 
   H  27    0.6200     5.8809     2.8292     8.3704     1.4158     2.3716 
   H  28    5.6637     1.0812     4.4225     2.1829     4.8263     4.0630 
   H  29    6.4608     1.5968     5.1441     1.4155     5.6193     4.8385 
   H  30    7.4737     2.1828     6.5860     1.0813     6.7558     6.1176 
   H  31    6.6942     1.4155     5.9239     1.5968     5.9981     5.3983 
   H  32    8.3704     3.1407     7.1725     0.6200     7.5792     6.8428 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.3942     0.0000 
   C   9    1.5060     2.0000     0.0000 
   C  10    1.0001     2.9093     1.2393     0.0000 
   C  11    1.0000     3.1196     2.5036     1.7321     0.0000 
   C  12    2.0000     4.3813     2.9672     1.7321     1.7320     0.0000 
   C  13    1.7321     3.8982     2.1918     1.0000     2.0000     1.0001 
   C  14    1.7320     4.0576     3.0881     2.0000     1.0000     1.0000 
   C  15    3.6055     5.9940     4.6981     3.4641     3.0000     1.7320 
   C  16    4.5826     6.9757     5.5982     4.3589     4.0000     2.6457 
   H  17    2.8242     0.6200     2.0939     3.1762     3.6354     4.7624 
   H  18    2.9035     0.6201     2.6200     3.4981     3.5257     4.9033 
   H  19    0.8902     2.0938     0.6201     0.8248     1.8848     2.4675 
   H  20    1.6789     2.6200     0.6201     1.0062     2.6113     2.6845 
   H  21    2.1243     2.0938     0.6200     1.7777     3.1229     3.5055 
   H  22    2.0631     0.6201     2.0939     2.7584     2.6488     4.0596 
   H  23    1.4158     2.7583     0.8248     0.6200     2.2901     2.2901 
   H  24    1.4157     3.1085     2.8890     2.2901     0.6200     2.2900 
   H  25    2.2901     4.3028     2.4443     1.4158     2.6200     1.4158 
   H  26    2.2900     4.5352     3.6933     2.6200     1.4158     1.4157 
   H  27    3.1408     1.3894     2.0194     3.2380     4.0601     4.9340 
   H  28    3.1102     5.4772     4.3112     3.1022     2.4267     1.4155 
   H  29    3.8982     6.2515     5.1062     3.8918     3.1671     2.1829 
   H  30    5.1245     7.5181     6.0630     4.8281     4.5875     3.1512 
   H  31    4.3997     6.7868     5.2814     4.0506     3.9399     2.4059 
   H  32    5.8808     8.2570     6.9793     5.7415     5.1927     4.0130 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    2.6458     2.0000     0.0000 
   C  16    3.4641     3.0000     1.0000     0.0000 
   H  17    4.1762     4.5352     6.4244     7.3908     0.0000 
   H  18    4.4769     4.4985     6.4691     7.4602     0.8768     0.0000 
   H  19    1.8244     2.4900     4.1829     5.1132     2.3532     2.6924 
   H  20    1.7907     3.0021     4.4046     5.2531     2.6924     3.2401 
   H  21    2.6549     3.6933     5.2361     6.1077     2.0000     2.6923 
   H  22    3.7041     3.6233     5.5993     6.5927     1.2400     0.8769 
   H  23    1.4158     2.6200     4.0130     4.8708     2.9093     3.3735 
   H  24    2.6200     1.4158     3.3533     4.3433     3.6785     3.4198 
   H  25    0.6200     2.2901     2.8292     3.5192     4.5138     4.9017 
   H  26    2.2901     0.6200     1.7732     2.7431     5.0439     4.9337 
   H  27    4.2100     4.8708     6.6486     7.5792     0.8310     1.6997 
   H  28    2.4059     1.4332     0.6200     1.5967     5.9338     5.9299 
   H  29    3.1513     2.1944     0.6200     1.0812     6.7192     6.6887 
   H  30    3.8917     3.5889     1.5967     0.6200     7.9133     8.0171 
   H  31    3.1021     2.9561     1.0812     0.6200     7.1626     7.3019 
   H  32    4.8708     4.2100     2.2901     1.4158     8.7044     8.7085 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    1.2400     0.8769     0.0000 
   H  22    2.0000     2.6924     2.3532     0.0000 
   H  23    0.7704     0.3962     1.2393     2.7426     0.0000 
   H  24    2.2904     3.0923     3.4950     2.5617     2.8059     0.0000 
   H  25    2.2098     1.9265     2.7990     4.1741     1.6200     3.2400 
   H  26    3.0880     3.6217     4.3027     4.0576     3.2400     1.6200 
   H  27    2.4672     2.5236     1.6847     1.9848     2.8292     4.2100 
   H  28    3.7608     4.0831     4.8782     5.0554     3.6870     2.7467 
   H  29    4.5579     4.8646     5.6692     5.8123     4.4691     3.4185 
   H  30    5.6063     5.6795     6.5466     7.1549     5.3074     4.9496 
   H  31    4.8394     4.8872     5.7563     6.4489     4.5177     4.3562 
   H  32    6.4723     6.6558     7.5033     7.8331     6.2700     5.4400 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    4.4422     5.4271     0.0000 
   H  28    2.7169     1.1541     6.2096     0.0000 
   H  29    3.3947     1.7992     7.0057     0.7971     0.0000 
   H  30    3.8653     3.3572     8.0637     2.2063     1.6888     0.0000 
   H  31    3.0690     2.8258     7.2885     1.6888     1.4515     0.7971 
   H  32    4.9340     3.8242     8.9385     2.7806     2.0284     1.2046 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    1.9203     0.0000 



ATOMIC CHARGES
   O   1   -0.3812550790
   O   2   -0.4896970220
   O   3   -0.2889957886
   O   4   -0.3916607953
   C   5    0.1225586466
   C   6    0.1938592408
   C   7    0.0205247360
   C   8   -0.0290268102
   C   9   -0.0290268102
   C  10   -0.0477132736
   C  11   -0.0477132736
   C  12    0.1206488326
   C  13   -0.0192763177
   C  14   -0.0192763177
   C  15    0.1125686176
   C  16    0.0782627183
   H  17    0.0261483624
   H  18    0.0261483624
   H  19    0.0261483624
   H  20    0.0261483624
   H  21    0.0261483624
   H  22    0.0261483624
   H  23    0.0625639396
   H  24    0.0625639396
   H  25    0.0654195365
   H  26    0.0654195365
   H  27    0.2107275289
   H  28    0.0719560557
   H  29    0.0719560557
   H  30    0.0590900147
   H  31    0.0590900147
   H  32    0.2095418998


BOND ANGLES
   5    1   27   C3   O3   HO    120.001
  12    2   15  Car   O3   C3    120.001
  16    4   32   C3   O3   HO    120.001
   1    5    6   O3   C3   C2    179.974
   1    5    8   O3   C3   C3     90.000
   1    5    9   O3   C3   C3     90.000
   6    5    8   C2   C3   C3     89.997
   6    5    9   C2   C3   C3     90.003
   8    5    9   C3   C3   C3    179.974
   3    6    5   O2   C2   C3    120.001
   3    6    7   O2   C2  Car    120.001
   5    6    7   C3   C2  Car    119.998
   6    7   10   C2  Car  Car    119.998
   6    7   11   C2  Car  Car    120.001
  10    7   11  Car  Car  Car    120.001
   5    8   17   C3   C3   HC     90.001
   5    8   18   C3   C3   HC    179.974
   5    8   22   C3   C3   HC     90.004
  17    8   18   HC   C3   HC     89.995
  17    8   22   HC   C3   HC    179.974
  18    8   22   HC   C3   HC     90.000
   5    9   19   C3   C3   HC     89.996
   5    9   20   C3   C3   HC    179.974
   5    9   21   C3   C3   HC     89.999
  19    9   20   HC   C3   HC     90.000
  19    9   21   HC   C3   HC    179.974
  20    9   21   HC   C3   HC     90.005
   7   10   13  Car  Car  Car    119.998
   7   10   23  Car  Car   HC    120.000
  13   10   23  Car  Car   HC    120.002
   7   11   14  Car  Car  Car    120.001
   7   11   24  Car  Car   HC    119.998
  14   11   24  Car  Car   HC    120.002
   2   12   13   O3  Car  Car    119.998
   2   12   14   O3  Car  Car    120.001
  13   12   14  Car  Car  Car    120.001
  10   13   12  Car  Car  Car    119.998
  10   13   25  Car  Car   HC    120.002
  12   13   25  Car  Car   HC    120.000
  11   14   12  Car  Car  Car    120.001
  11   14   26  Car  Car   HC    120.002
  12   14   26  Car  Car   HC    119.998
   2   15   16   O3   C3   C3    120.001
   2   15   28   O3   C3   HC     79.995
   2   15   29   O3   C3   HC    160.002
  16   15   28   C3   C3   HC    160.004
  16   15   29   C3   C3   HC     79.997
  28   15   29   HC   C3   HC     80.007
   4   16   15   O3   C3   C3    120.001
   4   16   30   O3   C3   HC     80.004
   4   16   31   O3   C3   HC    160.002
  15   16   30   C3   C3   HC    159.996
  15   16   31   C3   C3   HC     79.997
  30   16   31   HC   C3   HC     79.999


TORSION ANGLES
  27    1    5    6      0.026
  27    1    5    8      0.026
  27    1    5    9    179.974
  15    2   12   13    179.974
  15    2   12   14      0.026
  12    2   15   16    179.974
  12    2   15   28      0.026
  12    2   15   29      0.026
  32    4   16   15    179.974
  32    4   16   30      0.026
  32    4   16   31      0.026
   1    5    6    3      0.026
   1    5    6    7    179.974
   8    5    6    3      0.026
   8    5    6    7    179.974
   9    5    6    3    179.974
   9    5    6    7      0.026
   1    5    8   17      0.026
   1    5    8   18      0.026
   1    5    8   22    179.974
   6    5    8   17    179.974
   6    5    8   18    179.974
   6    5    8   22      0.026
   9    5    8   17    180.000
   9    5    8   18    180.000
   9    5    8   22    180.000
   1    5    9   19    179.974
   1    5    9   20    179.974
   1    5    9   21      0.026
   6    5    9   19      0.026
   6    5    9   20      0.026
   6    5    9   21    179.974
   8    5    9   19    180.000
   8    5    9   20    180.000
   8    5    9   21    180.000
   3    6    7   10    179.974
   3    6    7   11      0.026
   5    6    7   10      0.026
   5    6    7   11    179.974
   6    7   10   13    179.974
   6    7   10   23      0.026
  11    7   10   13      0.026
  11    7   10   23    179.974
   6    7   11   14    179.974
   6    7   11   24      0.026
  10    7   11   14      0.026
  10    7   11   24    179.974
   7   10   13   12      0.026
   7   10   13   25    179.974
  23   10   13   12    179.974
  23   10   13   25      0.026
   7   11   14   12      0.026
   7   11   14   26    179.974
  24   11   14   12    179.974
  24   11   14   26      0.026
   2   12   13   10    179.974
   2   12   13   25      0.026
  14   12   13   10      0.026
  14   12   13   25    179.974
   2   12   14   11    179.974
   2   12   14   26      0.026
  13   12   14   11      0.026
  13   12   14   26    179.974
   2   15   16    4    179.974
   2   15   16   30      0.026
   2   15   16   31      0.026
  28   15   16    4      0.026
  28   15   16   30    179.974
  28   15   16   31    179.974
  29   15   16    4      0.026
  29   15   16   30    179.974
  29   15   16   31    179.974