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5-Phenylvaleric acid
5-Phenylvaleric acid ID: API-45473
CAS:2270-20-4
Supplier:APIchem

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SMILES:OC(=O)CCCCc1ccccc1	ChemMol.com
FORMULA: C11H14O2
MASS: 178.2277
EXACT MASS: 178.0993797
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    3.4641     3.0000     0.0000 
   C   4    4.3589     3.6055     1.0000     0.0000 
   C   5    2.6458     2.0000     1.0000     1.7320     0.0000 
   C   6    5.1962     4.5826     1.7320     1.0000     2.6457     0.0000 
   C   7    1.7320     1.7321     1.7321     2.6458     1.0001     3.4641 
   C   8    6.0828     5.2915     2.6457     1.7320     3.4641     1.0000 
   C   9    5.2915     5.0000     2.0000     1.7320     3.0000     1.0000 
   C  10    1.0000     1.0001     2.6458     3.4641     1.7321     4.3589 
   C  11    6.9282     6.2450     3.4641     2.6457     4.3589     1.7320 
   C  12    6.2450     6.0000     3.0000     2.6457     4.0000     1.7320 
   C  13    7.0000     6.5574     3.6055     3.0000     4.5826     2.0000 
   H  14    3.8917     3.5889     0.6200     1.0813     1.5967     1.4156 
   H  15    3.1021     2.9561     0.6200     1.5968     1.0812     2.1829 
   H  16    4.0507     3.1102     1.0812     0.6200     1.4155     1.5967 
   H  17    4.8282     3.8982     1.5968     0.6200     2.1829     1.0812 
   H  18    2.4059     1.4332     1.5967     2.1829     0.6200     3.1512 
   H  19    3.1512     2.1943     1.0812     1.4155     0.6199     2.4059 
   H  20    2.1829     2.3451     1.4156     2.4059     1.0813     3.1022 
   H  21    1.4155     2.0296     2.1830     3.1513     1.5969     3.8918 
   H  22    6.1647     5.2100     2.8291     1.8396     3.5191     1.4157 
   H  23    4.8399     4.7206     1.7733     1.8397     2.7431     1.4158 
   H  24    7.4716     6.7055     4.0130     3.1407     4.8707     2.2900 
   H  25    6.4222     6.3328     3.3533     3.1408     4.3433     2.2901 
   H  26    7.5792     7.1725     4.2100     3.6200     5.1927     2.6200 
   H  27    0.6200     1.8397     4.0131     4.8708     3.1408     5.7415 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3589     0.0000 
   C   9    3.6056     1.7320     0.0000 
   C  10    1.0000     5.1962     4.5826     0.0000 
   C  11    5.1962     1.0000     2.0000     6.0828     0.0000 
   C  12    4.5826     2.0000     1.0000     5.5678     1.7320     0.0000 
   C  13    5.2915     1.7320     1.7320     6.2450     1.0000     1.0000 
   H  14    2.1829     2.4059     1.4332     3.1512     3.1022     2.4267 
   H  15    1.4155     3.1512     2.1944     2.4059     3.8917     3.1671 
   H  16    2.4059     2.1829     2.3451     3.1022     3.1512     3.2657 
   H  17    3.1513     1.4155     2.0295     3.8918     2.4059     2.8113 
   H  18    1.0813     3.8917     3.5889     1.4156     4.8281     4.5875 
   H  19    1.5968     3.1021     2.9560     2.1829     4.0506     3.9399 
   H  20    0.6200     4.0507     3.1102     1.5967     4.8211     4.0630 
   H  21    0.6200     4.8282     3.8982     1.0812     5.6149     4.8385 
   H  22    4.4726     0.6200     2.2900     5.2330     1.4158     2.6199 
   H  23    3.2069     2.2901     0.6201     4.2029     2.6200     1.4158 
   H  24    5.7415     1.4158     2.6199     6.6018     0.6200     2.2900 
   H  25    4.8212     2.6200     1.4158     5.8193     2.2901     0.6201 
   H  26    5.8809     2.2901     2.2901     6.8428     1.4158     1.4158 
   H  27    2.2901     6.6018     5.8809     1.4158     7.4716     6.8428 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1102     0.0000 
   H  15    3.8982     0.7971     0.0000 
   H  16    3.5889     1.4515     1.6888     0.0000 
   H  17    2.9561     1.6889     2.2064     0.7971     0.0000 
   H  18    5.1245     2.2063     1.6888     1.7320     2.5292     0.0000 
   H  19    4.3997     1.6888     1.4514     0.9350     1.7321     0.7971 
   H  20    4.8263     1.7320     0.9350     2.3121     2.9753     1.4515 
   H  21    5.6193     2.5292     1.7321     2.9753     3.6919     1.6889 
   H  22    2.2900     2.7169     3.3946     2.1355     1.3413     3.8653 
   H  23    2.2901     1.1541     1.7992     2.3980     2.2860     3.3572 
   H  24    1.4157     3.6870     4.4690     3.5955     2.8161     5.3074 
   H  25    1.4158     2.7467     3.4185     3.7574     3.3700     4.9496 
   H  26    0.6200     3.6980     4.4781     4.2079     3.5650     5.7400 
   H  27    7.5792     4.4690     3.6870     4.5177     5.3075     2.8161 

              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    3.0690     4.2428     4.9904     0.0000 
   H  23    2.8258     2.6630     3.4290     2.8059     0.0000 
   H  24    4.5177     5.3920     6.1817     1.6200     3.2400     0.0000 
   H  25    4.3562     4.2619     5.0067     3.2400     1.6200     2.8059 
   H  26    5.0188     5.3995     6.1883     2.8059     2.8059     1.6199 
   H  27    3.5956     2.7806     2.0284     6.6486     5.4428     8.0021 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    1.6200     0.0000 
   H  27    7.0323     8.1644     0.0000 



ATOMIC CHARGES
   O   1   -0.4806105315
   O   2   -0.2510215983
   C   3   -0.0485633181
   C   4   -0.0276676032
   C   5   -0.0426895966
   C   6   -0.0473556475
   C   7    0.0447866544
   C   8   -0.0585726906
   C   9   -0.0585726906
   C  10    0.3046921683
   C  11   -0.0615013444
   C  12   -0.0615013444
   C  13   -0.0617417067
   H  14    0.0268515086
   H  15    0.0268515086
   H  16    0.0313172501
   H  17    0.0313172501
   H  18    0.0270495427
   H  19    0.0270495427
   H  20    0.0377413394
   H  21    0.0377413394
   H  22    0.0620287854
   H  23    0.0620287854
   H  24    0.0617664460
   H  25    0.0617664460
   H  26    0.0617583555
   H  27    0.2950511493


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


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