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3-phenylbutanal
3-phenylbutanal ID: AN-17441
CAS:16251-77-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O=CCC(c1ccccc1)C	85979
FORMULA: C10H12O
MASS: 148.2017
EXACT MASS: 148.0888150
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.6458     0.0000 
   C   3    3.4641     1.0000     0.0000 
   C   4    1.7321     1.0000     1.7320     0.0000 
   C   5    3.0000     1.0000     1.7320     1.7320     0.0000 
   C   6    4.3589     1.7320     1.0000     2.6457     2.0000     0.0000 
   C   7    3.6056     1.7320     1.0000     2.0000     2.6457     1.7320 
   C   8    1.0001     1.7320     2.6457     1.0000     2.0000     3.4641 
   C   9    5.1962     2.6457     1.7320     3.4641     3.0000     1.0000 
   C  10    4.5826     2.6457     1.7320     3.0000     3.4641     2.0000 
   C  11    5.2915     3.0000     2.0000     3.6055     3.6055     1.7320 
   H  12    2.0791     0.8500     1.8500     0.9341     0.9341     2.5045 
   H  13    2.1829     1.0813     1.4156     0.6200     2.0295     2.4059 
   H  14    1.4155     1.5968     2.1829     0.6200     2.3451     3.1512 
   H  15    2.4825     1.1766     2.1114     1.5200     0.6200     2.5558 
   H  16    3.3533     1.6199     2.2900     2.2900     0.6200     2.3716 
   H  17    3.5505     1.1766     1.5200     2.1114     0.6200     1.4956 
   H  18    4.4726     1.8396     1.4157     2.8291     1.7732     0.6200 
   H  19    3.2069     1.8397     1.4158     1.7733     2.8292     2.2901 
   H  20    1.4158     1.8397     2.8292     1.4158     1.7732     3.5191 
   H  21    5.7415     3.1407     2.2900     4.0130     3.3533     1.4158 
   H  22    4.8212     3.1408     2.2901     3.3533     4.0130     2.6200 
   H  23    5.8809     3.6200     2.6200     4.2100     4.2100     2.2901 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    2.0000     4.3589     0.0000 
   C  10    1.0000     4.0000     1.7320     0.0000 
   C  11    1.7320     4.5826     1.0000     1.0000     0.0000 
   H  12    2.5045     1.0828     3.4601     3.4601     3.8500     0.0000 
   H  13    1.4332     1.5967     3.1022     2.4267     3.1102     1.4255 
   H  14    2.1944     1.0812     3.8917     3.1671     3.8982     1.4963 
   H  15    2.9083     1.4955     3.5505     3.8121     4.0750     0.5866 
   H  16    3.2379     2.3715     3.3533     4.0130     4.0601     1.4035 
   H  17    2.5121     2.5557     2.4825     3.1995     3.1879     1.4729 
   H  18    2.2900     3.5191     1.4158     2.6199     2.2900     2.4758 
   H  19    0.6201     2.7431     2.6200     1.4158     2.2901     2.4759 
   H  20    3.3533     0.6200     4.4726     4.3433     4.8212     1.0148 
   H  21    2.6199     4.8707     0.6200     2.2900     1.4157     3.9197 
   H  22    1.4158     4.3433     2.2901     0.6201     1.4158     3.9197 
   H  23    2.2901     5.1927     1.4158     1.4158     0.6200     4.4700 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.9808     2.0774     0.0000 
   H  16    2.6367     2.8866     0.8768     0.0000 
   H  17    2.2546     2.7298     1.2399     0.8768     0.0000 
   H  18    2.7169     3.3946     2.3825     2.0000     1.1752     0.0000 
   H  19    1.1541     1.7992     2.9659     3.4457     2.8250     2.8059 
   H  20    2.0354     1.6620     1.1752     2.0000     2.3825     3.4641 
   H  21    3.6870     4.4690     3.9390     3.6200     2.7824     1.6200 
   H  22    2.7467     3.4185     4.3170     4.5801     3.7870     3.2400 
   H  23    3.6980     4.4781     4.6900     4.6468     3.7712     2.8059 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.1864     0.0000 
   H  21    3.2400     4.9340     0.0000 
   H  22    1.6200     4.7432     2.8059     0.0000 
   H  23    2.8059     5.4400     1.6199     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.3010153039
   C   2   -0.0122913355
   C   3   -0.0441426652
   C   4    0.0093381212
   C   5   -0.0580175792
   C   6   -0.0583048595
   C   7   -0.0583048595
   C   8    0.1208708354
   C   9   -0.0614925752
   C  10   -0.0614925752
   C  11   -0.0617414849
   H  12    0.0350060265
   H  13    0.0344510886
   H  14    0.0344510886
   H  15    0.0235639942
   H  16    0.0235639942
   H  17    0.0235639942
   H  18    0.0620376325
   H  19    0.0620376325
   H  20    0.1026273625
   H  21    0.0617665557
   H  22    0.0617665557
   H  23    0.0617583564


BOND ANGLES
   3    2    4  Car   C3   C3    120.001
   3    2    5  Car   C3   C3    120.001
   3    2   12  Car   C3   HC    179.974
   4    2    5   C3   C3   C3    119.999
   4    2   12   C3   C3   HC     59.999
   5    2   12   C3   C3   HC     59.999
   2    3    6   C3  Car  Car    120.001
   2    3    7   C3  Car  Car    120.001
   6    3    7  Car  Car  Car    119.999
   2    4    8   C3   C3   C2    120.001
   2    4   13   C3   C3   HC     80.004
   2    4   14   C3   C3   HC    160.002
   8    4   13   C2   C3   HC    159.996
   8    4   14   C2   C3   HC     79.997
  13    4   14   HC   C3   HC     79.999
   2    5   15   C3   C3   HC     89.999
   2    5   16   C3   C3   HC    179.974
   2    5   17   C3   C3   HC     90.001
  15    5   16   HC   C3   HC     90.000
  15    5   17   HC   C3   HC    179.974
  16    5   17   HC   C3   HC     90.000
   3    6    9  Car  Car  Car    120.001
   3    6   18  Car  Car   HC    119.998
   9    6   18  Car  Car   HC    120.002
   3    7   10  Car  Car  Car    120.001
   3    7   19  Car  Car   HC    120.002
  10    7   19  Car  Car   HC    119.997
   1    8    4   O2   C2   C3    119.998
   1    8   20   O2   C2   HC    120.000
   4    8   20   C3   C2   HC    120.002
   6    9   11  Car  Car  Car    120.001
   6    9   21  Car  Car   HC    120.002
  11    9   21  Car  Car   HC    119.998
   7   10   11  Car  Car  Car    120.001
   7   10   22  Car  Car   HC    119.997
  11   10   22  Car  Car   HC    120.002
   9   11   10  Car  Car  Car    119.999
   9   11   23  Car  Car   HC    120.001
  10   11   23  Car  Car   HC    120.001


TORSION ANGLES
   4    2    3    6    179.974
   4    2    3    7      0.026
   5    2    3    6      0.026
   5    2    3    7    179.974
  12    2    3    6    180.000
  12    2    3    7    180.000
   3    2    4    8    179.974
   3    2    4   13      0.026
   3    2    4   14      0.026
   5    2    4    8      0.026
   5    2    4   13    179.974
   5    2    4   14    179.974
  12    2    4    8      0.026
  12    2    4   13    179.974
  12    2    4   14    179.974
   3    2    5   15    179.974
   3    2    5   16    179.974
   3    2    5   17      0.026
   4    2    5   15      0.026
   4    2    5   16      0.026
   4    2    5   17    179.974
  12    2    5   15      0.026
  12    2    5   16      0.026
  12    2    5   17    179.974
   2    3    6    9    179.974
   2    3    6   18      0.026
   7    3    6    9      0.026
   7    3    6   18    179.974
   2    3    7   10    179.974
   2    3    7   19      0.026
   6    3    7   10      0.026
   6    3    7   19    179.974
   2    4    8    1    179.974
   2    4    8   20      0.026
  13    4    8    1      0.026
  13    4    8   20    179.974
  14    4    8    1      0.026
  14    4    8   20    179.974
   3    6    9   11      0.026
   3    6    9   21    179.974
  18    6    9   11    179.974
  18    6    9   21      0.026
   3    7   10   11      0.026
   3    7   10   22    179.974
  19    7   10   11    179.974
  19    7   10   22      0.026
   6    9   11   10      0.026
   6    9   11   23    179.974
  21    9   11   10    179.974
  21    9   11   23      0.026
   7   10   11    9      0.026
   7   10   11   23    179.974
  22   10   11    9    179.974
  22   10   11   23      0.026


CHIRAL ATOMS
  22   10   11   23      0.026