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5-(1,1-dimethylheptyl)benzene-1,3-diol
5-(1,1-dimethylheptyl)benzene-1,3-diol ID: AN-14654
CAS:56469-10-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1cc(C(CCCCCC)(C)C)cc(O)c1	91870
FORMULA: C15H24O2
MASS: 236.3499
EXACT MASS: 236.1776300
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   C   3    3.4641     3.4641     0.0000 
   C   4    4.3589     4.3589     1.0000     0.0000 
   C   5    4.5826     5.1962     1.7321     1.0001     0.0000 
   C   6    2.6458     2.6457     1.0000     2.0000     2.6458     0.0000 
   C   7    5.5678     6.0828     2.6458     1.7321     1.0000     3.6056 
   C   8    3.0880     4.0576     1.0000     1.4142     1.5060     1.4142 
   C   9    4.0576     3.0880     1.0000     1.4142     2.3942     1.4142 
   C  10    6.0000     6.9282     3.4641     2.6458     1.7320     4.3589 
   C  11    3.0000     1.7320     1.7320     2.6457     3.4641     1.0000 
   C  12    1.7320     3.0000     1.7321     2.6458     3.0000     1.0001 
   C  13    7.0000     7.8102     4.3589     3.4641     2.6457     5.2915 
   C  14    1.0000     2.6458     2.6458     3.6056     4.0000     1.7321 
   C  15    2.6458     1.0000     2.6457     3.6055     4.3589     1.7320 
   C  16    7.5498     8.6602     5.1962     4.3589     3.4641     6.0828 
   C  17    1.7321     1.7320     3.0000     4.0000     4.5826     2.0000 
   H  18    4.9779     4.8281     1.5967     0.6200     1.0813     2.5913 
   H  19    4.5429     4.0506     1.0812     0.6199     1.5968     1.9883 
   H  20    3.9716     4.8211     1.4156     1.0813     0.6200     2.1997 
   H  21    4.6148     5.6149     2.1830     1.5969     0.6200     2.9968 
   H  22    6.1774     6.5338     3.1512     2.1829     1.5967     4.1347 
   H  23    5.5908     5.7469     2.4059     1.4155     1.0812     3.4019 
   H  24    4.5353     3.6933     1.1766     1.0698     2.0632     1.9038 
   H  25    4.4985     3.0021     1.6200     1.9038     2.9036     1.9038 
   H  26    3.6234     2.4900     1.1766     1.9038     2.8243     1.0698 
   H  27    2.4901     3.6233     1.1766     1.9038     2.1242     1.0698 
   H  28    3.0021     4.4984     1.6200     1.9038     1.6788     1.9038 
   H  29    3.6933     4.5352     1.1766     1.0698     0.8901     1.9038 
   H  30    5.4216     6.5470     3.1022     2.4060     1.4156     3.9317 
   H  31    6.1381     7.3422     3.8918     3.1513     2.1829     4.7288 
   H  32    3.6200     1.8397     1.8396     2.6008     3.5192     1.4157 
   H  33    1.8397     3.6200     1.8397     2.6009     2.7431     1.4158 
   H  34    7.5856     8.2505     4.8281     3.8917     3.1512     5.7858 
   H  35    6.9193     7.4596     4.0506     3.1021     2.4059     5.0192 
   H  36    7.0617     8.3675     4.9156     4.1517     3.1995     5.7523 
   H  37    7.9350     9.2024     5.7415     4.9341     4.0130     6.6019 
   H  38    8.0561     8.9863     5.5322     4.6403     3.8121     6.4560 
   H  39    1.8397     1.8396     3.6200     4.6200     5.1927     2.6200 
   H  40    0.6200     3.5191     4.0131     4.9340     5.1927     3.1408 
   H  41    3.5191     0.6200     4.0130     4.9340     5.7415     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5036     0.0000 
   C   9    3.1197     2.0000     0.0000 
   C  10    1.0000     3.0880     4.0576     0.0000 
   C  11    4.3589     2.3942     1.5060     5.1962     0.0000 
   C  12    4.0000     1.5060     2.3942     4.5826     1.7321     0.0000 
   C  13    1.7320     4.0664     4.8440     1.0000     6.0828     5.5678 
   C  14    5.0000     2.5036     3.1197     5.5678     2.0000     1.0000 
   C  15    5.2915     3.1196     2.5036     6.0828     1.0000     2.0000 
   C  16    2.6457     4.7753     5.7616     1.7320     6.9282     6.2450 
   C  17    5.5678     3.1623     3.1623     6.2450     1.7320     1.7321 
   H  18    1.4156     1.9934     1.7679     2.4059     3.1512     3.2657 
   H  19    2.1829     1.8412     0.9736     3.1512     2.4059     2.8113 
   H  20    1.5967     0.9207     2.2716     2.1829     3.1022     2.4267 
   H  21    1.0812     1.6769     2.9528     1.4155     3.8918     3.1671 
   H  22    0.6200     3.1020     3.4983     1.0813     4.8281     4.5875 
   H  23    0.6200     2.5055     2.7017     1.5968     4.0506     3.9399 
   H  24    2.6489     2.0939     0.6200     3.6234     2.1242     2.8243 
   H  25    3.5257     2.6200     0.6200     4.4985     1.6788     2.9036 
   H  26    3.6355     2.0939     0.6200     4.5353     0.8901     2.0632 
   H  27    3.1229     0.6200     2.0939     3.6933     2.0631     0.8901 
   H  28    2.6112     0.6200     2.6200     3.0021     2.9035     1.6788 
   H  29    1.8848     0.6200     2.0939     2.4901     2.8242     2.1242 
   H  30    1.0813     2.5953     3.8095     0.6200     4.8211     4.0630 
   H  31    1.5968     3.3854     4.5641     0.6200     5.6149     4.8385 
   H  32    4.3318     2.6814     1.2564     5.2330     0.6200     2.2901 
   H  33    3.7289     1.2564     2.6815     4.2029     2.2901     0.6200 
   H  34    2.1828     4.6120     5.2298     1.5967     6.5338     6.1176 
   H  35    1.4155     3.8942     4.4329     1.0812     5.7469     5.3983 
   H  36    2.5121     4.3985     5.5659     1.5200     6.6400     5.8323 
   H  37    3.2380     5.2626     6.3431     2.2901     7.4716     6.7056 
   H  38    2.9083     5.1990     6.0151     2.1114     7.2581     6.6898 
   H  39    6.1810     3.7556     3.7556     6.8428     2.2901     2.2901 
   H  40    6.1810     3.6933     4.5353     6.6200     3.3533     2.2901 
   H  41    6.6486     4.5352     3.6933     7.4716     2.2901     3.3533 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.5574     0.0000 
   C  15    7.0000     1.7321     0.0000 
   C  16    1.0000     7.2111     7.8102     0.0000 
   C  17    7.2111     1.0001     1.0000     7.9373     0.0000 
   H  18    3.1022     4.2225     4.1347     4.0507     4.5875     0.0000 
   H  19    3.8917     3.6997     3.4019     4.8281     3.9399     0.7971 
   H  20    3.1512     3.4240     3.9317     3.8917     4.0630     1.4515 
   H  21    2.4059     4.1528     4.7288     3.1021     4.8385     1.6889 
   H  22    1.4156     5.5866     5.7858     2.4059     6.1177     1.7320 
   H  23    2.1829     4.9303     5.0192     3.1512     5.3983     0.9350 
   H  24    4.3461     3.6355     3.1229     5.2916     3.7556     1.2440 
   H  25    5.2189     3.5257     2.6112     6.1678     3.4095     2.1183 
   H  26    5.3674     2.6489     1.8848     6.2579     2.5815     2.3393 
   H  27    4.6776     1.8848     2.6488     5.3636     2.5815     2.5140 
   H  28    4.0016     2.6112     3.5256     4.6051     3.4095     2.4209 
   H  29    3.4584     3.1229     3.6354     4.1962     3.7556     1.5478 
   H  30    1.5967     5.0342     5.6637     2.1828     5.7557     2.3122 
   H  31    1.0812     5.7988     6.4608     1.4155     6.5416     2.9753 
   H  32    6.0634     2.6200     1.4158     6.9559     2.2900     3.0175 
   H  33    5.2004     1.4158     2.6200     5.8142     2.2901     3.2087 
   H  34    0.6200     7.1127     7.4737     1.0813     7.7334     3.4641 
   H  35    0.6200     6.3974     6.6942     1.5968     6.9829     2.6670 
   H  36    1.1766     6.7780     7.4843     0.6200     7.5460     3.9245 
   H  37    1.6200     7.6540     8.3334     0.6201     8.4158     4.6496 
   H  38    1.1766     7.6699     8.1703     0.6200     8.3563     4.2641 
   H  39    7.8144     1.4158     1.4158     8.5255     0.6200     5.2069 
   H  40    7.6200     1.4158     2.8292     8.1660     1.8397     5.5540 
   H  41    8.3704     2.8292     1.4158     9.2024     1.8396     5.4201 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6888     0.0000 
   H  21    2.2064     0.7971     0.0000 
   H  22    2.5291     2.2063     1.6888     0.0000 
   H  23    1.7320     1.6888     1.4515     0.7971     0.0000 
   H  24    0.4752     2.0993     2.6664     2.9665     2.1719     0.0000 
   H  25    1.3473     2.8498     3.4892     3.8306     3.0398     0.8768 
   H  26    1.5617     2.5850     3.3312     4.0552     3.2635     1.2400 
   H  27    2.2092     1.5394     2.2781     3.7187     3.1029     2.3532 
   H  28    2.4024     1.0655     1.6141     3.2304     2.7541     2.6924 
   H  29    1.6334     0.3075     1.0967     2.4868     1.9223     2.0000 
   H  30    2.9753     1.7321     0.9350     1.4516     1.6889     3.4495 
   H  31    3.6918     2.5292     1.7320     1.6889     2.2064     4.1668 
   H  32    2.2280     3.2552     4.0149     4.7419     3.9476     1.8543 
   H  33    2.8966     2.1323     2.7987     4.3378     3.7616     3.0084 
   H  34    4.2611     3.6917     2.9752     1.7320     2.5291     4.6960 
   H  35    3.4641     2.9752     2.3120     0.9350     1.7320     3.8998 
   H  36    4.6702     3.5532     2.7562     2.4200     3.0828     5.1429 
   H  37    5.4201     4.4027     3.6062     3.0232     3.7600     5.8869 
   H  38    5.0576     4.2935     3.5239     2.5475     3.3355     5.5064 
   H  39    4.5534     4.6637     5.4323     6.7344     6.0177     4.3563 
   H  40    5.0842     4.5843     5.2339     6.7888     6.1910     5.0440 
   H  41    4.6496     5.3371     6.1339     7.1146     6.3323     4.3027 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    2.6924     2.0000     0.0000 
   H  28    3.2400     2.6924     0.8768     0.0000 
   H  29    2.6924     2.3532     1.2400     0.8768     0.0000 
   H  30    4.3067     4.2301     3.1808     2.4390     2.0303     0.0000 
   H  31    5.0359     5.0069     3.9621     3.1906     2.8269     0.7971 
   H  32    1.2096     0.6980     2.4696     3.2487     3.0083     4.9210 
   H  33    3.2488     2.4697     0.6981     1.2096     1.8543     3.6478 
   H  34    5.5552     5.7808     5.2285     4.5837     3.9966     2.2064 
   H  35    4.7609     4.9861     4.5139     3.9241     3.2746     1.6888 
   H  36    6.0175     6.0231     4.9644     4.1672     3.8493     1.8216 
   H  37    6.7637     6.8252     5.8347     5.0430     4.7026     2.6726 
   H  38    6.3752     6.5431     5.8017     5.0810     4.6009     2.6420 
   H  39    3.9660     3.1623     3.1623     3.9660     4.3563     6.3427 
   H  40    4.9337     4.0576     3.0880     3.6217     4.3027     6.0411 
   H  41    3.6217     3.0880     4.0576     4.9336     5.0439     7.0686 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    5.7009     0.0000 
   H  33    4.3992     2.8059     0.0000 
   H  34    1.6888     6.4704     5.7738     0.0000 
   H  35    1.4515     5.6747     5.0901     0.7971     0.0000 
   H  36    1.0254     6.7186     5.3684     1.5201     1.7880     0.0000 
   H  37    1.8777     7.5229     6.2450     1.6310     2.2129     0.8768 
   H  38    1.9300     7.2386     6.2895     0.8924     1.6343     1.2399 
   H  39    7.1239     2.8059     2.8059     8.3422     7.5956     8.1216 
   H  40    6.7554     3.9665     2.4522     8.2053     7.5371     7.6737 
   H  41    7.8654     2.4522     3.9665     8.8237     8.0360     8.8901 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    0.8769     0.0000 
   H  39    8.9941     8.9542     0.0000 
   H  40    8.5460     8.6747     1.7321     0.0000 
   H  41    9.7341     9.5448     1.7320     3.4641     0.0000 



ATOMIC CHARGES
   O   1   -0.5066404935
   O   2   -0.5066404935
   C   3   -0.0096228123
   C   4   -0.0438641572
   C   5   -0.0522734246
   C   6   -0.0348299216
   C   7   -0.0530389132
   C   8   -0.0557876690
   C   9   -0.0557876690
   C  10   -0.0533055344
   C  11   -0.0162545579
   C  12   -0.0162545579
   C  13   -0.0559109588
   C  14    0.1205999974
   C  15    0.1205999974
   C  16   -0.0652762791
   C  17    0.0213163832
   H  18    0.0273580914
   H  19    0.0273580914
   H  20    0.0265546968
   H  21    0.0265546968
   H  22    0.0265286782
   H  23    0.0265286782
   H  24    0.0238124731
   H  25    0.0238124731
   H  26    0.0238124731
   H  27    0.0238124731
   H  28    0.0238124731
   H  29    0.0238124731
   H  30    0.0265200503
   H  31    0.0265200503
   H  32    0.0656878484
   H  33    0.0656878484
   H  34    0.0262646413
   H  35    0.0262646413
   H  36    0.0229775121
   H  37    0.0229775121
   H  38    0.0229775121
   H  39    0.0690677780
   H  40    0.2921339489
   H  41    0.2921339489


BOND ANGLES
  14    1   40  Car   O3   HO    120.001
  15    2   41  Car   O3   HO    120.001
   4    3    6   C3   C3  Car    179.974
   4    3    8   C3   C3   C3     90.000
   4    3    9   C3   C3   C3     90.000
   6    3    8  Car   C3   C3     90.000
   6    3    9  Car   C3   C3     90.000
   8    3    9   C3   C3   C3    179.974
   3    4    5   C3   C3   C3    119.998
   3    4   18   C3   C3   HC    160.004
   3    4   19   C3   C3   HC     79.995
   5    4   18   C3   C3   HC     79.998
   5    4   19   C3   C3   HC    160.007
  18    4   19   HC   C3   HC     80.009
   4    5    7   C3   C3   C3    119.998
   4    5   20   C3   C3   HC     79.998
   4    5   21   C3   C3   HC    160.005
   7    5   20   C3   C3   HC    160.004
   7    5   21   C3   C3   HC     79.997
  20    5   21   HC   C3   HC     80.007
   3    6   11   C3  Car  Car    120.001
   3    6   12   C3  Car  Car    119.998
  11    6   12  Car  Car  Car    120.001
   5    7   10   C3   C3   C3    120.001
   5    7   22   C3   C3   HC    159.996
   5    7   23   C3   C3   HC     79.997
  10    7   22   C3   C3   HC     80.004
  10    7   23   C3   C3   HC    160.002
  22    7   23   HC   C3   HC     79.999
   3    8   27   C3   C3   HC     90.000
   3    8   28   C3   C3   HC    179.974
   3    8   29   C3   C3   HC     90.000
  27    8   28   HC   C3   HC     90.000
  27    8   29   HC   C3   HC    179.974
  28    8   29   HC   C3   HC     90.000
   3    9   24   C3   C3   HC     90.000
   3    9   25   C3   C3   HC    179.974
   3    9   26   C3   C3   HC     90.000
  24    9   25   HC   C3   HC     90.000
  24    9   26   HC   C3   HC    179.974
  25    9   26   HC   C3   HC     90.000
   7   10   13   C3   C3   C3    120.001
   7   10   30   C3   C3   HC     80.004
   7   10   31   C3   C3   HC    160.002
  13   10   30   C3   C3   HC    159.996
  13   10   31   C3   C3   HC     79.997
  30   10   31   HC   C3   HC     79.999
   6   11   15  Car  Car  Car    120.001
   6   11   32  Car  Car   HC    119.998
  15   11   32  Car  Car   HC    120.002
   6   12   14  Car  Car  Car    119.998
   6   12   33  Car  Car   HC    120.000
  14   12   33  Car  Car   HC    120.002
  10   13   16   C3   C3   C3    120.001
  10   13   34   C3   C3   HC    159.996
  10   13   35   C3   C3   HC     79.997
  16   13   34   C3   C3   HC     80.004
  16   13   35   C3   C3   HC    160.002
  34   13   35   HC   C3   HC     79.999
   1   14   12   O3  Car  Car    120.001
   1   14   17   O3  Car  Car    120.001
  12   14   17  Car  Car  Car    119.998
   2   15   11   O3  Car  Car    120.001
   2   15   17   O3  Car  Car    119.999
  11   15   17  Car  Car  Car    120.001
  13   16   36   C3   C3   HC     90.001
  13   16   37   C3   C3   HC    179.974
  13   16   38   C3   C3   HC     89.999
  36   16   37   HC   C3   HC     89.995
  36   16   38   HC   C3   HC    179.974
  37   16   38   HC   C3   HC     90.005
  14   17   15  Car  Car  Car    120.001
  14   17   39  Car  Car   HC    119.998
  15   17   39  Car  Car   HC    120.001


TORSION ANGLES
  40    1   14   12    179.974
  40    1   14   17      0.026
  41    2   15   11    179.974
  41    2   15   17      0.026
   6    3    4    5    180.000
   6    3    4   18    180.000
   6    3    4   19    180.000
   8    3    4    5      0.026
   8    3    4   18    179.974
   8    3    4   19    179.974
   9    3    4    5    179.974
   9    3    4   18      0.026
   9    3    4   19      0.026
   4    3    6   11    180.000
   4    3    6   12    180.000
   8    3    6   11    179.974
   8    3    6   12      0.026
   9    3    6   11      0.026
   9    3    6   12    179.974
   4    3    8   27    179.974
   4    3    8   28    180.000
   4    3    8   29      0.026
   6    3    8   27      0.026
   6    3    8   28    180.000
   6    3    8   29    179.974
   9    3    8   27    180.000
   9    3    8   28    180.000
   9    3    8   29    180.000
   4    3    9   24      0.026
   4    3    9   25    180.000
   4    3    9   26    179.974
   6    3    9   24    179.974
   6    3    9   25    180.000
   6    3    9   26      0.026
   8    3    9   24    180.000
   8    3    9   25    180.000
   8    3    9   26    180.000
   3    4    5    7    179.974
   3    4    5   20      0.026
   3    4    5   21      0.026
  18    4    5    7      0.026
  18    4    5   20    179.974
  18    4    5   21    179.974
  19    4    5    7      0.026
  19    4    5   20    179.974
  19    4    5   21    179.974
   4    5    7   10    179.974
   4    5    7   22      0.026
   4    5    7   23      0.026
  20    5    7   10      0.026
  20    5    7   22    179.974
  20    5    7   23    179.974
  21    5    7   10      0.026
  21    5    7   22    179.974
  21    5    7   23    179.974
   3    6   11   15    179.974
   3    6   11   32      0.026
  12    6   11   15      0.026
  12    6   11   32    179.974
   3    6   12   14    179.974
   3    6   12   33      0.026
  11    6   12   14      0.026
  11    6   12   33    179.974
   5    7   10   13    179.974
   5    7   10   30      0.026
   5    7   10   31      0.026
  22    7   10   13      0.026
  22    7   10   30    179.974
  22    7   10   31    179.974
  23    7   10   13      0.026
  23    7   10   30    179.974
  23    7   10   31    179.974
   7   10   13   16    179.974
   7   10   13   34      0.026
   7   10   13   35      0.026
  30   10   13   16      0.026
  30   10   13   34    179.974
  30   10   13   35    179.974
  31   10   13   16      0.026
  31   10   13   34    179.974
  31   10   13   35    179.974
   6   11   15    2    179.974
   6   11   15   17      0.026
  32   11   15    2      0.026
  32   11   15   17    179.974
   6   12   14    1    179.974
   6   12   14   17      0.026
  33   12   14    1      0.026
  33   12   14   17    179.974
  10   13   16   36      0.026
  10   13   16   37      0.026
  10   13   16   38    179.974
  34   13   16   36    179.974
  34   13   16   37    179.974
  34   13   16   38      0.026
  35   13   16   36    179.974
  35   13   16   37    179.974
  35   13   16   38      0.026
   1   14   17   15    179.974
   1   14   17   39      0.026
  12   14   17   15      0.026
  12   14   17   39    179.974
   2   15   17   14    179.974
   2   15   17   39      0.026
  11   15   17   14      0.026
  11   15   17   39    179.974