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1-[4-(2-phenylethyl)phenyl]ethanone
1-[4-(2-phenylethyl)phenyl]ethanone ID: AN-47620
CAS:785-78-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(c1ccc(CCc2ccccc2)cc1)C	69918
FORMULA: C16H16O
MASS: 224.2976
EXACT MASS: 224.1201151
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    4.5826     0.0000 
   C   3    5.0000     1.0000     0.0000 
   C   4    3.6055     1.0000     1.7320     0.0000 
   C   5    6.0000     1.7320     1.0000     2.6457     0.0000 
   C   6    3.4641     1.7321     2.6458     1.0001     3.4641     0.0000 
   C   7    3.0000     1.7320     2.0000     1.0000     3.0000     1.7321 
   C   8    1.7320     3.0000     3.6055     2.0000     4.5826     1.7321 
   C   9    2.6458     2.6458     3.4641     1.7321     4.3589     1.0000 
   C  10    2.0000     2.6457     3.0000     1.7320     4.0000     2.0000 
   C  11    6.5574     2.6457     1.7320     3.4641     1.0000     4.3589 
   C  12    6.5574     2.0000     1.7320     3.0000     1.0000     3.6056 
   C  13    7.5498     3.4641     2.6457     4.3589     1.7320     5.1962 
   C  14    7.5498     3.0000     2.6457     4.0000     1.7320     4.5826 
   C  15    1.0000     4.0000     4.5826     3.0000     5.5678     2.6458 
   C  16    8.0000     3.6055     3.0000     4.5826     2.0000     5.2915 
   C  17    1.7321     4.5826     5.2915     3.6056     6.2450     3.0000 
   H  18    5.1957     0.6200     1.0813     1.5967     1.4156     2.1829 
   H  19    4.6339     0.6200     1.5968     1.0812     2.1829     1.4155 
   H  20    4.4225     1.0812     0.6200     1.4155     1.5967     2.4059 
   H  21    5.1441     1.5968     0.6200     2.1829     1.0812     3.1513 
   H  22    4.0130     1.8397     2.8292     1.4158     3.5192     0.6200 
   H  23    3.3533     1.8396     1.7732     1.4157     2.7431     2.2901 
   H  24    2.8292     3.1408     4.0130     2.2901     4.8708     1.4158 
   H  25    1.7732     3.1407     3.3533     2.2900     4.3433     2.6200 
   H  26    6.3470     2.8291     1.8396     3.5191     1.4157     4.4726 
   H  27    6.3470     1.7733     1.8397     2.7431     1.4158     3.2069 
   H  28    7.9350     4.0130     3.1407     4.8707     2.2900     5.7415 
   H  29    7.9350     3.3533     3.1408     4.3433     2.2901     4.8212 
   H  30    8.6200     4.2100     3.6200     5.1927     2.6200     5.8809 
   H  31    2.1115     4.1339     4.9081     3.1880     5.8323     2.4825 
   H  32    2.2901     5.0104     5.7745     4.0601     6.7056     3.3533 
   H  33    1.5201     5.0675     5.7166     4.0750     6.6898     3.5505 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0001     0.0000 
   C  10    1.0000     1.0000     1.7321     0.0000 
   C  11    3.6055     5.2915     5.1962     4.5826     0.0000 
   C  12    3.6055     5.0000     4.5826     4.5826     1.7320     0.0000 
   C  13    4.5826     6.2450     6.0828     5.5678     1.0000     2.0000 
   C  14    4.5826     6.0000     5.5678     5.5678     2.0000     1.0000 
   C  15    2.6457     1.0000     1.7321     1.7320     6.2450     6.0000 
   C  16    5.0000     6.5574     6.2450     6.0000     1.7320     1.7320 
   C  17    3.4641     1.7321     2.0000     2.6458     7.0000     6.5574 
   H  18    2.3451     3.5889     3.1512     3.2657     2.4059     1.4332 
   H  19    2.0295     2.9561     2.4059     2.8113     3.1512     2.1944 
   H  20    1.4332     3.1102     3.1022     2.4267     2.1829     2.3451 
   H  21    2.1944     3.8982     3.8918     3.1671     1.4155     2.0295 
   H  22    2.2901     2.2901     1.4158     2.6200     4.4726     3.4849 
   H  23    0.6200     2.2900     2.6200     1.4158     3.2069     3.4849 
   H  24    2.6200     1.4158     0.6200     2.2901     5.7415     5.0104 
   H  25    1.4158     1.4157     2.2901     0.6200     4.8212     5.0104 
   H  26    3.4849     5.2100     5.2330     4.4186     0.6200     2.2900 
   H  27    3.4849     4.7206     4.2029     4.4187     2.2901     0.6201 
   H  28    5.0104     6.7055     6.6018     5.9770     1.4158     2.6199 
   H  29    5.0104     6.3328     5.8193     5.9770     2.6200     1.4158 
   H  30    5.6200     7.1725     6.8428     6.6200     2.2901     2.2901 
   H  31    3.1995     1.5201     1.4956     2.5121     6.6344     6.0780 
   H  32    4.0130     2.2901     2.3716     3.2380     7.4970     6.9530 
   H  33    3.8121     2.1114     2.5558     2.9083     7.3996     7.0588 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    7.2111     7.0000     0.0000 
   C  16    1.0000     1.0000     7.5498     0.0000 
   C  17    7.9373     7.5498     1.0001     8.1854     0.0000 
   H  18    3.1022     2.4267     4.5875     3.1102     5.1245     0.0000 
   H  19    3.8917     3.1671     3.9399     3.8982     4.3997     0.7971 
   H  20    3.1512     3.2657     4.0630     3.5889     4.8263     1.4515 
   H  21    2.4059     2.8113     4.8385     2.9561     5.6193     1.6889 
   H  22    5.2330     4.4187     3.1408     5.2100     3.3533     2.1355 
   H  23    4.2029     4.4186     3.1407     4.7206     4.0130     2.3980 
   H  24    6.6018     5.9770     1.8397     6.7056     1.7732     3.5955 
   H  25    5.8193     5.9770     1.8396     6.3328     2.8292     3.7574 
   H  26    1.4158     2.6199     6.1257     2.2900     6.9386     2.7169 
   H  27    2.6200     1.4158     5.7153     2.2901     6.1987     1.1541 
   H  28    0.6200     2.2900     7.6540     1.4157     8.4157     3.6870 
   H  29    2.2901     0.6201     7.3297     1.4158     7.8169     2.7467 
   H  30    1.4158     1.4158     8.1660     0.6200     8.7923     3.6980 
   H  31    7.5460     7.0617     1.1767     7.7374     0.6200     4.6468 
   H  32    8.4157     7.9350     1.6200     8.6142     0.6200     5.5225 
   H  33    8.3563     8.0561     1.1766     8.6545     0.6200     5.6300 

              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    1.3414     2.7169     3.3947     0.0000 
   H  23    2.2859     1.1541     1.7992     2.8059     0.0000 
   H  24    2.8161     3.6870     4.4691     1.6200     3.2400     0.0000 
   H  25    3.3700     2.7467     3.4185     3.2400     1.6200     2.8059 
   H  26    3.3946     2.1355     1.3413     4.6666     3.0074     5.8080 
   H  27    1.7992     2.3980     2.2860     3.0074     3.4724     4.5826 
   H  28    4.4690     3.5955     2.8161     5.8080     4.5826     7.1370 
   H  29    3.4185     3.7574     3.3700     4.5826     4.9003     6.1810 
   H  30    4.4781     4.2079     3.5650     5.7745     5.3371     7.2920 
   H  31    3.8967     4.4877     5.2848     2.7824     3.7870     1.1752 
   H  32    4.7686     5.3389     6.1354     3.6200     4.5801     2.0000 
   H  33    4.9295     5.2168     5.9994     3.9390     4.3170     2.3825 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    4.5826     0.0000 
   H  27    4.9003     2.8059     0.0000 
   H  28    6.1810     1.6200     3.2400     0.0000 
   H  29    6.4201     3.2400     1.6200     2.8059     0.0000 
   H  30    6.9508     2.8059     2.8059     1.6199     1.6200     0.0000 
   H  31    2.8250     6.6201     5.6891     8.0477     7.3011     8.3371 
   H  32    3.4457     7.4654     6.5574     8.9116     8.1660     9.2138 
   H  33    2.9659     7.2960     6.7269     8.8120     8.3469     9.2667 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2923558544
   C   2   -0.0236921840
   C   3   -0.0236926434
   C   4   -0.0470109669
   C   5   -0.0470487015
   C   6   -0.0579018864
   C   7   -0.0579018864
   C   8    0.0171275598
   C   9   -0.0510183349
   C  10   -0.0510183349
   C  11   -0.0585630529
   C  12   -0.0585630529
   C  13   -0.0615012250
   C  14   -0.0615012250
   C  15    0.1601131043
   C  16   -0.0617417057
   C  17   -0.0014099968
   H  18    0.0316312782
   H  19    0.0316312782
   H  20    0.0316312765
   H  21    0.0316312765
   H  22    0.0620479199
   H  23    0.0620479199
   H  24    0.0624579099
   H  25    0.0624579099
   H  26    0.0620289034
   H  27    0.0620289034
   H  28    0.0617664465
   H  29    0.0617664465
   H  30    0.0617583555
   H  31    0.0309315209
   H  32    0.0309315209
   H  33    0.0309315209


BOND ANGLES
   3    2    4   C3   C3  Car    120.001
   3    2   18   C3   C3   HC     80.004
   3    2   19   C3   C3   HC    160.002
   4    2   18  Car   C3   HC    159.996
   4    2   19  Car   C3   HC     79.997
  18    2   19   HC   C3   HC     79.999
   2    3    5   C3   C3  Car    120.001
   2    3   20   C3   C3   HC     79.995
   2    3   21   C3   C3   HC    160.002
   5    3   20  Car   C3   HC    160.004
   5    3   21  Car   C3   HC     79.997
  20    3   21   HC   C3   HC     80.007
   2    4    6   C3  Car  Car    119.998
   2    4    7   C3  Car  Car    120.001
   6    4    7  Car  Car  Car    120.001
   3    5   11   C3  Car  Car    120.001
   3    5   12   C3  Car  Car    120.001
  11    5   12  Car  Car  Car    119.999
   4    6    9  Car  Car  Car    119.998
   4    6   22  Car  Car   HC    120.000
   9    6   22  Car  Car   HC    120.002
   4    7   10  Car  Car  Car    120.001
   4    7   23  Car  Car   HC    119.998
  10    7   23  Car  Car   HC    120.002
   9    8   10  Car  Car  Car    120.001
   9    8   15  Car  Car   C2    119.998
  10    8   15  Car  Car   C2    120.001
   6    9    8  Car  Car  Car    119.998
   6    9   24  Car  Car   HC    120.002
   8    9   24  Car  Car   HC    120.000
   7   10    8  Car  Car  Car    120.001
   7   10   25  Car  Car   HC    120.002
   8   10   25  Car  Car   HC    119.998
   5   11   13  Car  Car  Car    120.001
   5   11   26  Car  Car   HC    119.998
  13   11   26  Car  Car   HC    120.002
   5   12   14  Car  Car  Car    120.001
   5   12   27  Car  Car   HC    120.002
  14   12   27  Car  Car   HC    119.997
  11   13   16  Car  Car  Car    120.001
  11   13   28  Car  Car   HC    120.002
  16   13   28  Car  Car   HC    119.998
  12   14   16  Car  Car  Car    120.001
  12   14   29  Car  Car   HC    119.997
  16   14   29  Car  Car   HC    120.002
   1   15    8   O2   C2  Car    120.001
   1   15   17   O2   C2   C3    120.001
   8   15   17  Car   C2   C3    119.998
  13   16   14  Car  Car  Car    119.999
  13   16   30  Car  Car   HC    120.001
  14   16   30  Car  Car   HC    120.001
  15   17   31   C2   C3   HC     90.004
  15   17   32   C2   C3   HC    179.974
  15   17   33   C2   C3   HC     89.996
  31   17   32   HC   C3   HC     90.000
  31   17   33   HC   C3   HC    179.974
  32   17   33   HC   C3   HC     90.000


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