Sign In Join Free

Products Information

9-phenylnonanoic acid
9-phenylnonanoic acid ID: AN-25580
CAS:16269-06-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:OC(=O)CCCCCCCCc1ccccc1	3292215
FORMULA: C15H22O2
MASS: 234.3340
EXACT MASS: 234.1619799
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    5.1962     4.5826     0.0000 
   C   4    4.3589     3.6055     1.0000     0.0000 
   C   5    6.0828     5.2915     1.0001     1.7321     0.0000 
   C   6    3.4641     3.0000     1.7320     1.0000     2.6458     0.0000 
   C   7    6.9283     6.2450     1.7321     2.6458     1.0000     3.4641 
   C   8    2.6458     2.0000     2.6457     1.7320     3.4641     1.0000 
   C   9    7.8103     7.0000     2.6458     3.4641     1.7320     4.3589 
   C  10    1.7321     1.7320     3.4641     2.6457     4.3589     1.7320 
   C  11    8.6603     7.9373     3.4641     4.3589     2.6457     5.1962 
   C  12    9.5394     8.7178     4.3589     5.1962     3.4641     6.0828 
   C  13    8.7178     8.1854     3.6056     4.5826     3.0000     5.2915 
   C  14    1.0001     1.0000     4.3589     3.4641     5.1962     2.6457 
   C  15   10.3923     9.6437     5.1962     6.0828     4.3589     6.9282 
   C  16    9.6437     9.1652     4.5826     5.5678     4.0000     6.2450 
   C  17   10.4403     9.8489     5.2915     6.2450     4.5826     7.0000 
   H  18    5.6148     5.1245     0.6200     1.5967     1.0813     2.1829 
   H  19    4.8210     4.3997     0.6200     1.0812     1.5969     1.4155 
   H  20    4.0507     3.1102     1.5967     0.6200     2.1829     1.0813 
   H  21    4.8282     3.8982     1.0812     0.6200     1.4155     1.5968 
   H  22    5.7470     4.8263     1.0813     1.4156     0.6200     2.4059 
   H  23    6.5339     5.6193     1.5968     2.1829     0.6199     3.1512 
   H  24    3.8917     3.5889     1.4156     1.0813     2.4060     0.6200 
   H  25    3.1021     2.9561     2.1829     1.5968     3.1513     0.6200 
   H  26    7.3421     6.7558     2.1829     3.1512     1.5967     3.8917 
   H  27    6.5469     5.9981     1.4155     2.4059     1.0812     3.1021 
   H  28    2.4060     1.4332     3.1512     2.1828     3.8917     1.5967 
   H  29    3.1513     2.1944     2.4059     1.4155     3.1021     1.0812 
   H  30    7.4597     6.5507     2.4059     3.1022     1.4155     4.0507 
   H  31    8.2506     7.3456     3.1513     3.8918     2.1829     4.8282 
   H  32    2.1829     2.3451     3.1022     2.4059     4.0507     1.4156 
   H  33    1.4155     2.0295     3.8917     3.1512     4.8282     2.1829 
   H  34    9.5919     8.6686     4.4726     5.2330     3.5191     6.1647 
   H  35    8.2283     7.7823     3.2069     4.2029     2.7431     4.8399 
   H  36   10.9336    10.1333     5.7415     6.6018     4.8707     7.4716 
   H  37    9.7593     9.3864     4.8212     5.8193     4.3433     6.4222 
   H  38   11.0075    10.4482     5.8809     6.8428     5.1927     7.5792 
   H  39    0.6200     1.8397     5.7415     4.8708     6.6019     4.0131 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3589     0.0000 
   C   9    1.0000     5.1962     0.0000 
   C  10    5.1962     1.0000     6.0828     0.0000 
   C  11    1.7320     6.0828     1.0000     6.9282     0.0000 
   C  12    2.6457     6.9282     1.7320     7.8102     1.0000     0.0000 
   C  13    2.0000     6.2450     1.7320     7.0000     1.0000     1.7320 
   C  14    6.0828     1.7320     6.9282     1.0000     7.8102     8.6602 
   C  15    3.4641     7.8102     2.6457     8.6602     1.7320     1.0000 
   C  16    3.0000     7.2111     2.6457     7.9373     1.7320     2.0000 
   C  17    3.6055     7.9373     3.0000     8.7178     2.0000     1.7320 
   H  18    1.4156     3.1512     2.4059     3.8917     3.1022     4.0507 
   H  19    2.1830     2.4059     3.1513     3.1021     3.8918     4.8282 
   H  20    3.1512     1.4156     3.8917     2.4059     4.8281     5.6148 
   H  21    2.4059     2.1829     3.1021     3.1512     4.0506     4.8210 
   H  22    1.5967     3.1022     2.1829     4.0507     3.1512     3.8917 
   H  23    1.0812     3.8917     1.4155     4.8281     2.4059     3.1021 
   H  24    3.1022     1.5967     4.0507     2.1828     4.8211     5.7470 
   H  25    3.8918     1.0812     4.8282     1.4155     5.6149     6.5339 
   H  26    0.6200     4.8281     1.0813     5.6148     1.4156     2.4059 
   H  27    0.6200     4.0506     1.5968     4.8210     2.1829     3.1512 
   H  28    4.8281     0.6200     5.6148     1.0813     6.5338     7.3421 
   H  29    4.0506     0.6200     4.8210     1.5968     5.7469     6.5469 
   H  30    1.0812     4.8211     0.6200     5.7469     1.5967     2.1829 
   H  31    1.5968     5.6149     0.6200     6.5339     1.0812     1.4155 
   H  32    4.8211     1.0813     5.7470     0.6200     6.5470     7.4597 
   H  33    5.6149     1.5968     6.5339     0.6200     7.3422     8.2506 
   H  34    2.8291     6.9559     1.8396     7.8742     1.4157     0.6200 
   H  35    1.7733     5.8142     1.8397     6.5241     1.4158     2.2901 
   H  36    4.0130     8.3333     3.1407     9.2024     2.2900     1.4158 
   H  37    3.3533     7.4070     3.1408     8.0774     2.2901     2.6200 
   H  38    4.2100     8.5255     3.6200     9.2900     2.6200     2.2901 
   H  39    7.4716     3.1408     8.3334     2.2901     9.2024    10.0650 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.9373     0.0000 
   C  15    2.0000     9.5394     0.0000 
   C  16    1.0000     8.8882     1.7320     0.0000 
   C  17    1.7320     9.6437     1.0000     1.0000     0.0000 
   H  18    3.1102     4.8281     4.8211     4.0630     4.8263     0.0000 
   H  19    3.8982     4.0506     5.6149     4.8385     5.6193     0.7971 
   H  20    5.1245     3.1022     6.5338     6.1177     6.7558     2.2063 
   H  21    4.3997     3.8917     5.7469     5.3983     5.9981     1.6888 
   H  22    3.5889     4.8211     4.8281     4.5875     5.1245     1.4515 
   H  23    2.9560     5.6148     4.0506     3.9399     4.3997     1.6888 
   H  24    4.8263     3.1512     6.5470     5.7557     6.5508     1.7321 
   H  25    5.6193     2.4059     7.3422     6.5416     7.3456     2.5292 
   H  26    1.4332     6.5338     3.1022     2.4267     3.1102     1.7320 
   H  27    2.1944     5.7469     3.8917     3.1671     3.8982     0.9350 
   H  28    6.7558     1.4156     8.2505     7.7334     8.4274     3.6917 
   H  29    5.9981     2.1829     7.4596     6.9829     7.6548     2.9752 
   H  30    2.3451     6.5469     3.1512     3.2657     3.5889     2.3121 
   H  31    2.0295     7.3422     2.4059     2.8113     2.9561     2.9753 
   H  32    6.5508     1.5967     8.2754     7.4664     8.2784     3.4641 
   H  33    7.3456     1.0812     9.0713     8.2567     9.0740     4.2612 
   H  34    2.2900     8.6824     1.4158     2.6199     2.2900     4.2428 
   H  35    0.6201     7.4796     2.6200     1.4158     2.2901     2.6630 
   H  36    2.6199    10.0650     0.6200     2.2900     1.4157     5.3920 
   H  37    1.4158     9.0479     2.2901     0.6201     1.4158     4.2619 
   H  38    2.2901    10.2247     1.4158     1.4158     0.6200     5.3995 
   H  39    9.2901     1.4158    10.9337    10.2247    11.0075     6.1817 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6888     0.0000 
   H  21    1.4515     0.7971     0.0000 
   H  22    1.6889     1.7320     0.9350     0.0000 
   H  23    2.2064     2.5291     1.7320     0.7971     0.0000 
   H  24    0.9350     1.4516     1.6889     2.3122     2.9753     0.0000 
   H  25    1.7320     1.6889     2.2064     2.9753     3.6918     0.7971 
   H  26    2.5292     3.6917     2.9752     2.2063     1.6888     3.4641 
   H  27    1.7321     2.9752     2.3120     1.6888     1.4514     2.6671 
   H  28    2.9752     1.7320     2.5291     3.4641     4.2611     2.2064 
   H  29    2.3120     0.9350     1.7320     2.6670     3.4641     1.6888 
   H  30    2.9753     3.4641     2.6670     1.7320     0.9350     3.8190 
   H  31    3.6919     4.2612     3.4641     2.5292     1.7321     4.5665 
   H  32    2.6670     2.3122     2.9753     3.8190     4.5664     1.7320 
   H  33    3.4641     2.9753     3.6918     4.5664     5.3283     2.5291 
   H  34    4.9904     5.5965     4.7998     3.8653     3.0690     5.8840 
   H  35    3.4290     4.7740     4.0920     3.3572     2.8258     4.3418 
   H  36    6.1817     7.0291     6.2361     5.3074     4.5177     7.1101 
   H  37    5.0067     6.3937     5.7092     4.9496     4.3562     5.8977 
   H  38    6.1883     7.3612     6.6082     5.7400     5.0188     7.1158 
   H  39    5.3920     4.5178     5.3075     6.2362     7.0292     4.4690 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.2612     0.0000 
   H  27    3.4641     0.7971     0.0000 
   H  28    1.6888     5.3282     4.5664     0.0000 
   H  29    1.4515     4.5664     3.8189     0.7971     0.0000 
   H  30    4.5664     1.4515     1.6888     5.1961     4.3990     0.0000 
   H  31    5.3283     1.6889     2.2064     5.9932     5.1962     0.7971 
   H  32    0.9350     5.1962     4.3991     1.4516     1.6889     5.4611 
   H  33    1.7320     5.9932     5.1962     1.6889     2.2064     6.2332 
   H  34    6.6547     2.7169     3.3946     7.3281     6.5312     2.1355 
   H  35    5.1263     1.1541     1.7992     6.3492     5.6128     2.3980 
   H  36    7.9028     3.6870     4.4690     8.7549     7.9604     3.5955 
   H  37    6.6669     2.7467     3.4185     7.9536     7.2260     3.7574 
   H  38    7.9079     3.6980     4.4781     9.0238     8.2551     4.2079 
   H  39    3.6870     7.9028     7.1101     2.8162     3.5956     7.9605 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    6.2332     0.0000 
   H  33    7.0109     0.7971     0.0000 
   H  34    1.3413     7.5657     8.3466     0.0000 
   H  35    2.2860     6.0507     6.8410     2.8059     0.0000 
   H  36    2.8161     8.8336     9.6278     1.6200     3.2400     0.0000 
   H  37    3.3700     7.5765     8.3563     3.2400     1.6200     2.8059 
   H  38    3.5650     8.8382     9.6320     2.8059     2.8059     1.6199 
   H  39    8.7551     2.7806     2.0285    10.0958     8.8105    11.4662 

              H  37      H  38      H  39
              ---------------------------------
   H  37    0.0000 
   H  38    1.6200     0.0000 
   H  39   10.3525    11.5801     0.0000 



ATOMIC CHARGES
   O   1   -0.4806105319
   O   2   -0.2510215989
   C   3   -0.0530473772
   C   4   -0.0530447713
   C   5   -0.0527611670
   C   6   -0.0525588796
   C   7   -0.0490613032
   C   8   -0.0429852347
   C   9   -0.0276796305
   C  10    0.0447772446
   C  11   -0.0473557793
   C  12   -0.0585726911
   C  13   -0.0585726911
   C  14    0.3046920436
   C  15   -0.0615013444
   C  16   -0.0615013444
   C  17   -0.0617417067
   H  18    0.0265285678
   H  19    0.0265285678
   H  20    0.0265285779
   H  21    0.0265285779
   H  22    0.0265377621
   H  23    0.0265377621
   H  24    0.0265402833
   H  25    0.0265402833
   H  26    0.0268396600
   H  27    0.0268396600
   H  28    0.0270402031
   H  29    0.0270402031
   H  30    0.0313171237
   H  31    0.0313171237
   H  32    0.0377412197
   H  33    0.0377412197
   H  34    0.0620287854
   H  35    0.0620287854
   H  36    0.0617664460
   H  37    0.0617664460
   H  38    0.0617583555
   H  39    0.2950511493


BOND ANGLES
  14    1   39   C2   O3   HO    119.998
   4    3    5   C3   C3   C3    119.998
   4    3   18   C3   C3   HC    160.004
   4    3   19   C3   C3   HC     79.997
   5    3   18   C3   C3   HC     79.998
   5    3   19   C3   C3   HC    160.005
  18    3   19   HC   C3   HC     80.007
   3    4    6   C3   C3   C3    120.001
   3    4   20   C3   C3   HC    159.996
   3    4   21   C3   C3   HC     79.997
   6    4   20   C3   C3   HC     80.004
   6    4   21   C3   C3   HC    160.002
  20    4   21   HC   C3   HC     79.999
   3    5    7   C3   C3   C3    119.998
   3    5   22   C3   C3   HC     79.998
   3    5   23   C3   C3   HC    160.007
   7    5   22   C3   C3   HC    160.004
   7    5   23   C3   C3   HC     79.995
  22    5   23   HC   C3   HC     80.009
   4    6    8   C3   C3   C3    120.001
   4    6   24   C3   C3   HC     80.004
   4    6   25   C3   C3   HC    160.002
   8    6   24   C3   C3   HC    159.996
   8    6   25   C3   C3   HC     79.997
  24    6   25   HC   C3   HC     79.999
   5    7    9   C3   C3   C3    120.001
   5    7   26   C3   C3   HC    159.996
   5    7   27   C3   C3   HC     79.997
   9    7   26   C3   C3   HC     80.004
   9    7   27   C3   C3   HC    160.002
  26    7   27   HC   C3   HC     79.999
   6    8   10   C3   C3   C3    120.001
   6    8   28   C3   C3   HC    159.996
   6    8   29   C3   C3   HC     79.997
  10    8   28   C3   C3   HC     80.004
  10    8   29   C3   C3   HC    160.002
  28    8   29   HC   C3   HC     79.999
   7    9   11   C3   C3  Car    120.001
   7    9   30   C3   C3   HC     79.995
   7    9   31   C3   C3   HC    160.002
  11    9   30  Car   C3   HC    160.004
  11    9   31  Car   C3   HC     79.997
  30    9   31   HC   C3   HC     80.007
   8   10   14   C3   C3   C2    120.001
   8   10   32   C3   C3   HC     80.004
   8   10   33   C3   C3   HC    160.002
  14   10   32   C2   C3   HC    159.996
  14   10   33   C2   C3   HC     79.997
  32   10   33   HC   C3   HC     79.999
   9   11   12   C3  Car  Car    120.001
   9   11   13   C3  Car  Car    120.001
  12   11   13  Car  Car  Car    119.999
  11   12   15  Car  Car  Car    120.001
  11   12   34  Car  Car   HC    119.998
  15   12   34  Car  Car   HC    120.002
  11   13   16  Car  Car  Car    120.001
  11   13   35  Car  Car   HC    120.002
  16   13   35  Car  Car   HC    119.997
   1   14    2   O3   C2   O2    120.001
   1   14   10   O3   C2   C3    119.998
   2   14   10   O2   C2   C3    120.001
  12   15   17  Car  Car  Car    120.001
  12   15   36  Car  Car   HC    120.002
  17   15   36  Car  Car   HC    119.998
  13   16   17  Car  Car  Car    120.001
  13   16   37  Car  Car   HC    119.997
  17   16   37  Car  Car   HC    120.002
  15   17   16  Car  Car  Car    119.999
  15   17   38  Car  Car   HC    120.001
  16   17   38  Car  Car   HC    120.001


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