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4-butylphenol
4-butylphenol ID: AN-20664
CAS:1638-22-8
Supplier:AN PharmaTech Co Ltd

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SMILES:Oc1ccc(CCCC)cc1	15420
FORMULA: C10H14O
MASS: 150.2176
EXACT MASS: 150.1044651
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    4.0000     1.0000     0.0000 
   C   4    5.5678     1.0000     1.7320     0.0000 
   C   5    3.0000     1.7320     1.0000     2.6457     0.0000 
   C   6    6.2450     1.7321     2.6458     1.0001     3.4641     0.0000 
   C   7    2.6457     2.6457     1.7320     3.4641     1.0000     4.3589 
   C   8    2.6457     2.0000     1.7320     3.0000     1.0000     3.6056 
   C   9    1.7320     3.4641     2.6457     4.3589     1.7320     5.1962 
   C  10    1.7320     3.0000     2.6457     4.0000     1.7320     4.5826 
   C  11    1.0000     3.6055     3.0000     4.5826     2.0000     5.2915 
   H  12    4.0630     0.6200     1.0813     1.5967     1.4156     2.1829 
   H  13    4.8385     0.6200     1.5968     1.0812     2.1829     1.4155 
   H  14    4.5875     1.0812     0.6200     1.4155     1.5967     2.4059 
   H  15    3.9399     1.5968     0.6200     2.1829     1.0812     3.1513 
   H  16    6.1177     1.5967     2.1829     0.6200     3.1512     1.0813 
   H  17    5.3983     1.0812     1.4155     0.6199     2.4059     1.5968 
   H  18    5.8323     1.5201     2.5121     1.1767     3.1995     0.6200 
   H  19    6.7056     2.2901     3.2380     1.6200     4.0130     0.6200 
   H  20    6.6898     2.1114     2.9083     1.1766     3.8121     0.6200 
   H  21    3.1407     2.8291     1.8396     3.5191     1.4157     4.4726 
   H  22    3.1408     1.7733     1.8397     2.7431     1.4158     3.2069 
   H  23    1.8396     4.0130     3.1407     4.8707     2.2900     5.7415 
   H  24    1.8397     3.3533     3.1408     4.3433     2.2901     4.8212 
   H  25    0.6200     5.0104     4.3433     5.9770     3.3533     6.7056 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  12    2.4059     1.4332     3.1022     2.4267     3.1102     0.0000 
   H  13    3.1512     2.1944     3.8917     3.1671     3.8982     0.7971 
   H  14    2.1829     2.3451     3.1512     3.2657     3.5889     1.4515 
   H  15    1.4155     2.0295     2.4059     2.8113     2.9561     1.6889 
   H  16    3.8917     3.5889     4.8281     4.5875     5.1245     2.2063 
   H  17    3.1021     2.9560     4.0506     3.9399     4.3997     1.6888 
   H  18    4.1517     3.1880     4.9156     4.1339     4.9081     1.8217 
   H  19    4.9340     4.0601     5.7415     5.0104     5.7745     2.6726 
   H  20    4.6403     4.0750     5.5322     5.0675     5.7166     2.6420 
   H  21    0.6200     2.2900     1.4158     2.6199     2.2900     2.7169 
   H  22    2.2901     0.6201     2.6200     1.4158     2.2901     1.1541 
   H  23    1.4158     2.6199     0.6200     2.2900     1.4157     3.6870 
   H  24    2.6200     1.4158     2.2901     0.6201     1.4158     2.7467 
   H  25    2.8292     3.1407     1.8397     2.2900     1.4158     4.5254 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6888     0.0000 
   H  15    2.2064     0.7971     0.0000 
   H  16    1.6888     1.7320     2.5292     0.0000 
   H  17    1.4514     0.9350     1.7321     0.7971     0.0000 
   H  18    1.0254     2.4200     3.0829     1.5201     1.7880     0.0000 
   H  19    1.8777     3.0231     3.7600     1.6309     2.2128     0.8768 
   H  20    1.9300     2.5475     3.3355     0.8924     1.6343     1.2399 
   H  21    3.3946     2.1355     1.3413     3.8653     3.0690     4.3482 
   H  22    1.7992     2.3980     2.2860     3.3572     2.8258     2.7290 
   H  23    4.4690     3.5955     2.8161     5.3074     4.5177     5.4888 
   H  24    3.4185     3.7574     3.3700     4.9496     4.3562     4.3206 
   H  25    5.3139     4.9034     4.2029     6.5026     5.7571     6.3230 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    5.0728     4.6766     0.0000 
   H  22    3.6055     3.7269     2.8059     0.0000 
   H  23    6.3006     6.0473     1.6200     3.2400     0.0000 
   H  24    5.1927     5.3469     3.2400     1.6200     2.8059     0.0000 
   H  25    7.1901     7.1216     3.2380     3.6739     1.7320     2.4522 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.5067687780
   C   2   -0.0493102275
   C   3   -0.0276852159
   C   4   -0.0556151933
   C   5   -0.0471326715
   C   6   -0.0652668836
   C   7   -0.0551258329
   C   8   -0.0551258329
   C   9   -0.0199222306
   C  10   -0.0199222306
   C  11    0.1168790934
   H  12    0.0268312442
   H  13    0.0268312442
   H  14    0.0313170269
   H  15    0.0313170269
   H  16    0.0262739405
   H  17    0.0262739405
   H  18    0.0229776263
   H  19    0.0229776263
   H  20    0.0229776263
   H  21    0.0621414686
   H  22    0.0621414686
   H  23    0.0654020714
   H  24    0.0654020714
   H  25    0.2921316215


BOND ANGLES
  11    1   25  Car   O3   HO    120.002
   3    2    4   C3   C3   C3    120.001
   3    2   12   C3   C3   HC     80.004
   3    2   13   C3   C3   HC    160.002
   4    2   12   C3   C3   HC    159.996
   4    2   13   C3   C3   HC     79.997
  12    2   13   HC   C3   HC     79.999
   2    3    5   C3   C3  Car    120.001
   2    3   14   C3   C3   HC     79.995
   2    3   15   C3   C3   HC    160.002
   5    3   14  Car   C3   HC    160.004
   5    3   15  Car   C3   HC     79.997
  14    3   15   HC   C3   HC     80.007
   2    4    6   C3   C3   C3    119.998
   2    4   16   C3   C3   HC    160.004
   2    4   17   C3   C3   HC     79.995
   6    4   16   C3   C3   HC     79.998
   6    4   17   C3   C3   HC    160.007
  16    4   17   HC   C3   HC     80.009
   3    5    7   C3  Car  Car    120.001
   3    5    8   C3  Car  Car    120.001
   7    5    8  Car  Car  Car    119.999
   4    6   18   C3   C3   HC     90.004
   4    6   19   C3   C3   HC    179.974
   4    6   20   C3   C3   HC     89.996
  18    6   19   HC   C3   HC     90.000
  18    6   20   HC   C3   HC    179.974
  19    6   20   HC   C3   HC     90.000
   5    7    9  Car  Car  Car    120.001
   5    7   21  Car  Car   HC    119.998
   9    7   21  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    120.001
   5    8   22  Car  Car   HC    120.002
  10    8   22  Car  Car   HC    119.997
   7    9   11  Car  Car  Car    120.001
   7    9   23  Car  Car   HC    120.002
  11    9   23  Car  Car   HC    119.998
   8   10   11  Car  Car  Car    120.001
   8   10   24  Car  Car   HC    119.997
  11   10   24  Car  Car   HC    120.002
   1   11    9   O3  Car  Car    120.001
   1   11   10   O3  Car  Car    120.001
   9   11   10  Car  Car  Car    119.999


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