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4-Ethylacetophenone
4-Ethylacetophenone ID: API-42928
CAS:937-30-4
Supplier:APIchem

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SMILES:O=C(c1ccc(CC)cc1)C	ChemMol.com
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    3.6055     0.0000 
   C   3    4.5826     1.0000     0.0000 
   C   4    1.7320     2.0000     3.0000     0.0000 
   C   5    3.0000     1.0000     1.7320     1.7320     0.0000 
   C   6    3.4641     1.0000     1.7320     1.7320     1.7320     0.0000 
   C   7    2.0000     1.7320     2.6457     1.0000     1.0000     2.0000 
   C   8    2.6457     1.7320     2.6457     1.0000     2.0000     1.0000 
   C   9    5.0000     1.7320     1.0000     3.6055     2.0000     2.6457 
   C  10    1.0000     3.0000     4.0000     1.0000     2.6457     2.6457 
   C  11    1.7320     3.6055     4.5826     1.7320     3.4641     3.0000 
   H  12    5.1957     1.5967     0.6200     3.5889     2.3451     2.1828 
   H  13    4.6339     1.0812     0.6200     2.9561     2.0295     1.4155 
   H  14    3.3533     1.4157     1.8396     2.2900     0.6200     2.2900 
   H  15    4.0130     1.4158     1.8397     2.2901     2.2901     0.6201 
   H  16    1.7732     2.2900     3.1407     1.4157     1.4158     2.6199 
   H  17    2.8292     2.2901     3.1408     1.4158     2.6200     1.4158 
   H  18    4.4739     1.5200     1.1766     3.1879     1.4956     2.5121 
   H  19    5.3371     2.2900     1.6199     4.0601     2.3716     3.2379 
   H  20    5.5456     2.1114     1.1766     4.0750     2.5558     2.9083 
   H  21    2.1114     3.1879     4.1339     1.5200     3.1995     2.4825 
   H  22    2.2901     4.0601     5.0104     2.2901     4.0130     3.3533 
   H  23    1.5200     4.0750     5.0675     2.1114     3.8121     3.5505 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.0000     3.4641     0.0000 
   C  10    1.7320     1.7320     4.5826     0.0000 
   C  11    2.6457     2.0000     5.2915     1.0000     0.0000 
   H  12    3.2657     3.1512     1.0813     4.5875     5.1245     0.0000 
   H  13    2.8113     2.4059     1.5968     3.9399     4.3997     0.7971 
   H  14    1.4158     2.6199     1.7732     3.1407     4.0130     2.3980 
   H  15    2.6200     1.4158     2.8292     3.1408     3.3533     2.1355 
   H  16    0.6200     2.2900     3.3533     1.8396     2.8291     3.7574 
   H  17    2.2901     0.6201     4.0130     1.8397     1.7733     3.5955 
   H  18    2.4825     3.1995     0.6200     4.1339     4.9081     1.5201 
   H  19    3.3533     4.0130     0.6200     5.0104     5.7744     1.6309 
   H  20    3.5505     3.8121     0.6200     5.0675     5.7166     0.8924 
   H  21    2.5121     1.4956     4.9081     1.1766     0.6200     4.6468 
   H  22    3.2380     2.3716     5.7745     1.6200     0.6201     5.5225 
   H  23    2.9083     2.5558     5.7166     1.1766     0.6200     5.6300 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.2859     0.0000 
   H  15    1.3414     2.8059     0.0000 
   H  16    3.3700     1.6200     3.2400     0.0000 
   H  17    2.8161     3.2400     1.6200     2.8059     0.0000 
   H  18    1.7880     1.1752     2.8250     2.7824     3.7870     0.0000 
   H  19    2.2128     2.0000     3.4457     3.6200     4.5801     0.8768 
   H  20    1.6343     2.3825     2.9659     3.9390     4.3170     1.2399 
   H  21    3.8966     3.7869     2.7824     2.8250     1.1752     4.5768 
   H  22    4.7686     4.5801     3.6200     3.4457     2.0000     5.4253 
   H  23    4.9295     4.3169     3.9390     2.9659     2.3825     5.2915 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    5.4252     5.2915     0.0000 
   H  22    6.2815     6.1664     0.8768     0.0000 
   H  23    6.1663     6.1748     1.2399     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.2923558544
   C   2   -0.0475770256
   C   3   -0.0305248258
   C   4    0.0171275579
   C   5   -0.0579202198
   C   6   -0.0579202198
   C   7   -0.0510185653
   C   8   -0.0510185653
   C   9   -0.0612652635
   C  10    0.1601131043
   C  11   -0.0014099968
   H  12    0.0310508673
   H  13    0.0310508673
   H  14    0.0620476920
   H  15    0.0620476920
   H  16    0.0624579090
   H  17    0.0624579090
   H  18    0.0232874582
   H  19    0.0232874582
   H  20    0.0232874582
   H  21    0.0309315209
   H  22    0.0309315209
   H  23    0.0309315209


BOND ANGLES
   3    2    5   C3  Car  Car    120.001
   3    2    6   C3  Car  Car    120.001
   5    2    6  Car  Car  Car    119.999
   2    3    9  Car   C3   C3    120.001
   2    3   12  Car   C3   HC    159.996
   2    3   13  Car   C3   HC     79.997
   9    3   12   C3   C3   HC     80.004
   9    3   13   C3   C3   HC    160.002
  12    3   13   HC   C3   HC     79.999
   7    4    8  Car  Car  Car    119.999
   7    4   10  Car  Car   C2    120.001
   8    4   10  Car  Car   C2    120.001
   2    5    7  Car  Car  Car    120.001
   2    5   14  Car  Car   HC    119.998
   7    5   14  Car  Car   HC    120.002
   2    6    8  Car  Car  Car    120.001
   2    6   15  Car  Car   HC    120.002
   8    6   15  Car  Car   HC    119.997
   4    7    5  Car  Car  Car    120.001
   4    7   16  Car  Car   HC    119.998
   5    7   16  Car  Car   HC    120.002
   4    8    6  Car  Car  Car    120.001
   4    8   17  Car  Car   HC    120.002
   6    8   17  Car  Car   HC    119.997
   3    9   18   C3   C3   HC     90.001
   3    9   19   C3   C3   HC    179.974
   3    9   20   C3   C3   HC     89.999
  18    9   19   HC   C3   HC     90.000
  18    9   20   HC   C3   HC    179.974
  19    9   20   HC   C3   HC     90.000
   1   10    4   O2   C2  Car    120.001
   1   10   11   O2   C2   C3    119.999
   4   10   11  Car   C2   C3    120.001
  10   11   21   C2   C3   HC     90.001
  10   11   22   C2   C3   HC    179.974
  10   11   23   C2   C3   HC     89.999
  21   11   22   HC   C3   HC     89.995
  21   11   23   HC   C3   HC    179.974
  22   11   23   HC   C3   HC     90.005


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