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Majantol
Majantol ID: API-28976
CAS:103694-68-4
Supplier:APIchem

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SMILES:OCC(Cc1cc(ccc1)C)(C)C	ChemMol.com
FORMULA: C12H18O
MASS: 178.2707
EXACT MASS: 178.1357652
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.7320     0.0000 
   C   3    2.6458     1.0001     0.0000 
   C   4    1.0000     1.0000     2.0000     0.0000 
   C   5    1.5060     1.0000     1.4142     1.4142     0.0000 
   C   6    2.3941     1.0000     1.4143     1.4142     2.0000     0.0000 
   C   7    3.4641     1.7321     1.0000     2.6458     2.3942     1.5060 
   C   8    4.3589     2.6458     1.7320     3.6056     3.1196     2.5036 
   C   9    3.6055     2.0000     1.7321     2.6457     2.9093     1.2393 
   C  10    5.1962     3.4641     2.6457     4.3589     4.0576     3.0881 
   C  11    4.5826     3.0000     2.6458     3.6055     3.8982     2.1918 
   C  12    5.2915     3.6056     3.0000     4.3589     4.3813     2.9672 
   C  13    6.0828     4.3589     3.4641     5.2915     4.8440     4.0665 
   H  14    2.4059     1.0813     0.6200     1.9884     0.9736     1.8413 
   H  15    3.1512     1.5968     0.6199     2.5913     1.7679     1.9934 
   H  16    1.5967     1.0813     1.9885     0.6200     1.8413     0.9736 
   H  17    1.0812     1.5968     2.5914     0.6200     1.9934     1.7679 
   H  18    0.8902     1.1766     1.9038     1.0698     0.6200     2.0939 
   H  19    1.6788     1.6200     1.9038     1.9038     0.6201     2.6200 
   H  20    2.1243     1.1766     1.0697     1.9038     0.6201     2.0939 
   H  21    2.8242     1.1766     1.0698     1.9038     2.0938     0.6201 
   H  22    2.9035     1.6200     1.9039     1.9038     2.6200     0.6201 
   H  23    2.0631     1.1766     1.9038     1.0697     2.0938     0.6200 
   H  24    4.4726     2.8292     1.8396     3.8242     3.1085     2.8890 
   H  25    3.2069     1.7732     1.8397     2.2146     2.7583     0.8248 
   H  26    0.6200     2.2900     3.2380     1.4158     2.1242     2.8242 
   H  27    4.8212     3.3533     3.1408     3.8242     4.3028     2.4443 
   H  28    5.8809     4.2101     3.6200     4.9340     4.9994     3.5291 
   H  29    5.8449     4.1517     3.1995     5.1222     4.5234     4.0016 
   H  30    6.6486     4.9340     4.0130     5.8808     5.3673     4.6776 
   H  31    6.3723     4.6403     3.8121     5.5256     5.2188     4.2223 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    1.7321     2.0000     1.0000     1.7321     0.0000 
   C  12    2.0000     1.7320     1.7321     1.0000     1.0001     0.0000 
   C  13    2.6457     1.7320     3.0000     1.0000     2.6458     1.7320 
   H  14    1.5967     2.1829     2.3451     3.1512     3.2657     3.5889 
   H  15    1.0812     1.4155     2.0295     2.4059     2.8113     2.9560 
   H  16    2.4060     3.4020     2.1997     4.0507     3.1102     3.9317 
   H  17    3.1513     4.1347     2.9967     4.8282     3.8982     4.7288 
   H  18    2.8242     3.6354     3.1762     4.5352     4.1762     4.7624 
   H  19    2.9035     3.5257     3.4981     4.4985     4.4769     4.9033 
   H  20    2.0631     2.6488     2.7584     3.6233     3.7041     4.0596 
   H  21    0.8902     1.8848     0.8248     2.4900     1.8244     2.4675 
   H  22    1.6789     2.6113     1.0062     3.0021     1.7907     2.6845 
   H  23    2.1243     3.1229     1.7777     3.6933     2.6549     3.5055 
   H  24    1.4157     0.6200     2.2901     1.4158     2.6200     2.2900 
   H  25    1.4158     2.2901     0.6200     2.6200     1.4158     2.2901 
   H  26    4.0130     4.9340     4.0601     5.7415     5.0104     5.7745 
   H  27    2.2901     2.6200     1.4158     2.2901     0.6200     1.4158 
   H  28    2.6200     2.2901     2.2901     1.4158     1.4158     0.6200 
   H  29    2.5121     1.5200     3.0634     1.1766     2.9083     2.1114 
   H  30    3.2379     2.2900     3.6200     1.6199     3.2380     2.2900 
   H  31    2.9083     2.1114     3.0634     1.1766     2.5121     1.5200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.8917     0.0000 
   H  15    3.1021     0.7971     0.0000 
   H  16    5.0193     2.1625     2.6081     0.0000 
   H  17    5.7859     2.6081     3.1935     0.7971     0.0000 
   H  18    5.3673     1.5616     2.3393     1.6335     1.5478     0.0000 
   H  19    5.2189     1.3473     2.1183     2.4025     2.4210     0.8768 
   H  20    4.3461     0.4752     1.2440     2.2094     2.5141     1.2400 
   H  21    3.4584     1.6334     1.5477     1.5617     2.3394     2.3532 
   H  22    4.0016     2.4025     2.4210     1.3473     2.1183     2.6924 
   H  23    4.6776     2.2093     2.5140     0.4752     1.2440     2.0000 
   H  24    1.8397     2.1355     1.3414     3.7131     4.3942     3.6785 
   H  25    3.6200     2.3980     2.2859     1.6961     2.4824     2.9093 
   H  26    6.6486     3.0231     3.7599     1.9203     1.2046     1.5060 
   H  27    3.1408     3.7574     3.3700     3.2725     4.0288     4.5138 
   H  28    1.8396     4.2079     3.5650     4.4811     5.2763     5.3724 
   H  29    0.6200     3.5532     2.7563     4.9180     5.6548     5.0799 
   H  30    0.6200     4.4026     3.6062     5.6253     6.3862     5.9094 
   H  31    0.6200     4.2935     3.5239     5.1931     5.9787     5.7079 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    2.6924     2.0000     0.0000 
   H  22    3.2401     2.6924     0.8769     0.0000 
   H  23    2.6923     2.3532     1.2400     0.8769     0.0000 
   H  24    3.4198     2.5617     2.2904     3.0923     3.4950     0.0000 
   H  25    3.3735     2.7426     0.7704     0.3962     1.2393     2.8059 
   H  26    2.2500     2.7433     3.3150     3.2672     2.3941     5.0728 
   H  27    4.9017     4.1741     2.2098     1.9265     2.7990     3.2400 
   H  28    5.5233     4.6791     3.0585     3.1924     4.0402     2.8059 
   H  29    4.8441     3.9856     3.3819     4.0321     4.6214     1.4245 
   H  30    5.7080     4.8439     4.0664     4.6213     5.2909     2.2901 
   H  31    5.6371     4.7603     3.6404     4.0664     4.8138     2.3470 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.6055     0.0000 
   H  27    1.6200     5.1927     0.0000 
   H  28    2.8059     6.3493     1.6200     0.0000 
   H  29    3.6727     6.4317     3.4624     2.3470     0.0000 
   H  30    4.2400     7.2234     3.7058     2.2900     0.8768     0.0000 
   H  31    3.6727     6.9145     2.9170     1.4244     1.2399     0.8768 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   O   1   -0.3944689224
   C   2   -0.0077819830
   C   3   -0.0204215233
   C   4    0.0496237610
   C   5   -0.0574261658
   C   6   -0.0574261658
   C   7   -0.0465305268
   C   8   -0.0556340958
   C   9   -0.0585381111
   C  10   -0.0501887976
   C  11   -0.0612530012
   C  12   -0.0588208251
   C  13   -0.0397003445
   H  14    0.0319084026
   H  15    0.0319084026
   H  16    0.0562414247
   H  17    0.0562414247
   H  18    0.0235788013
   H  19    0.0235788013
   H  20    0.0235788013
   H  21    0.0235788013
   H  22    0.0235788013
   H  23    0.0235788013
   H  24    0.0622910830
   H  25    0.0620292140
   H  26    0.2094189194
   H  27    0.0617746326
   H  28    0.0620202201
   H  29    0.0277533900
   H  30    0.0277533900
   H  31    0.0277533900


BOND ANGLES
   4    1   26   C3   O3   HO    120.002
   3    2    4   C3   C3   C3    179.974
   3    2    5   C3   C3   C3     89.997
   3    2    6   C3   C3   C3     90.003
   4    2    5   C3   C3   C3     90.000
   4    2    6   C3   C3   C3     90.000
   5    2    6   C3   C3   C3    179.974
   2    3    7   C3   C3  Car    119.998
   2    3   14   C3   C3   HC     79.998
   2    3   15   C3   C3   HC    160.007
   7    3   14  Car   C3   HC    160.004
   7    3   15  Car   C3   HC     79.995
  14    3   15   HC   C3   HC     80.009
   1    4    2   O3   C3   C3    120.001
   1    4   16   O3   C3   HC    159.996
   1    4   17   O3   C3   HC     79.997
   2    4   16   C3   C3   HC     80.004
   2    4   17   C3   C3   HC    160.002
  16    4   17   HC   C3   HC     79.999
   2    5   18   C3   C3   HC     90.001
   2    5   19   C3   C3   HC    179.974
   2    5   20   C3   C3   HC     90.004
  18    5   19   HC   C3   HC     89.995
  18    5   20   HC   C3   HC    179.974
  19    5   20   HC   C3   HC     90.000
   2    6   21   C3   C3   HC     89.996
   2    6   22   C3   C3   HC    179.974
   2    6   23   C3   C3   HC     89.999
  21    6   22   HC   C3   HC     90.000
  21    6   23   HC   C3   HC    179.974
  22    6   23   HC   C3   HC     90.005
   3    7    8   C3  Car  Car    120.001
   3    7    9   C3  Car  Car    119.998
   8    7    9  Car  Car  Car    120.001
   7    8   10  Car  Car  Car    120.001
   7    8   24  Car  Car   HC    119.998
  10    8   24  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    119.998
   7    9   25  Car  Car   HC    120.000
  11    9   25  Car  Car   HC    120.002
   8   10   12  Car  Car  Car    120.001
   8   10   13  Car  Car   C3    120.001
  12   10   13  Car  Car   C3    119.999
   9   11   12  Car  Car  Car    119.998
   9   11   27  Car  Car   HC    120.002
  12   11   27  Car  Car   HC    120.000
  10   12   11  Car  Car  Car    120.001
  10   12   28  Car  Car   HC    120.001
  11   12   28  Car  Car   HC    119.998
  10   13   29  Car   C3   HC     90.001
  10   13   30  Car   C3   HC    179.974
  10   13   31  Car   C3   HC     89.999
  29   13   30   HC   C3   HC     90.000
  29   13   31   HC   C3   HC    179.974
  30   13   31   HC   C3   HC     90.000


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