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Fenozan 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid
Fenozan
3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid ID: BBC/536
CAS:20170-32-5
Supplier:Aronis

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SMILES:c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)O)O	
FORMULA: C17H26O3
MASS: 278.3865
EXACT MASS: 278.1881947
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5648     0.0000 
   C   3    1.5600     2.6885     0.0000 
   C   4    2.3051     3.6835     1.1056     0.0000 
   C   5    2.3148     1.0994     3.6834     4.5945     0.0000 
   C   6    2.7209     1.5784     3.1015     4.2071     2.3365     0.0000 
   C   7    2.7361     3.1520     1.5599     2.3050     4.2514     2.7208 
   C   8    6.7864     6.4120     5.8839     6.5361     7.3224     4.9942 
   C   9    3.1520     2.7361     2.6885     3.6835     3.7316     1.5783 
   O  10    7.3396     6.6906     6.6694     7.4514     7.4690     5.1527 
   O  11    1.5271     2.6696     2.6986     2.9163     2.8824     4.1112 
   C  12    5.4760     5.2112     4.5490     5.2252     6.1799     3.8989 
   C  13    4.6930     4.1403     4.1040     4.9902     5.0278     2.6985 
   O  14    7.6967     7.5067     6.6101     7.0954     8.4707     6.1713 
   C  15    3.2277     4.6921     2.1738     1.0682     5.5424     5.2753 
   C  16    1.8711     3.4287     1.5769     1.1244     4.1410     4.3548 
   C  17    3.1146     4.2374     1.5835     1.1337     5.2596     4.3572 
   C  18    3.2570     2.1678     4.7061     5.5617     1.0687     3.2484 
   C  19    3.0997     1.5615     4.2133     5.2371     1.1122     1.9123 
   C  20    1.8722     1.5509     3.4227     4.1354     1.1113     3.1067 

              C   7      C   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3272     0.0000 
   C   9    1.5648     3.7126     0.0000 
   O  10    5.1617     1.3306     4.1878     0.0000 
   O  11    4.1351     8.2980     4.6791     8.8666     0.0000 
   C  12    2.9940     1.3355     2.4767     2.3035     6.9793     0.0000 
   C  13    2.6940     2.2958     1.5411     2.6467     6.2201     1.3180 
   O  14    5.0650     1.3179     4.7714     2.3013     9.1706     2.2957 
   C  15    3.2276     7.2712     4.6921     8.2774     3.4652     6.0009 
   C  16    3.1071     7.4308     4.2318     8.2448     1.9237     6.0997 
   C  17    1.8699     5.7168     3.4280     6.7474     3.9886     4.4584 
   C  18    5.3196     8.2327     4.7317     8.2714     3.4616     7.1425 
   C  19    4.3931     6.8026     3.4827     6.7747     3.9339     5.7815 
   C  20    4.3754     7.9475     4.2478     8.2404     1.8901     6.7224 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    3.4973     0.0000 
   C  15    5.9171     7.6871     0.0000 
   C  16    5.6776     8.0877     1.5509     0.0000 
   C  17    4.4799     6.1412     1.5577     2.2581     0.0000 
   C  18    5.9403     9.4196     6.4608     4.9927     6.2887     0.0000 
   C  19    4.5289     8.0257     6.2528     4.9708     5.7209     1.5162 
   C  20    5.6863     9.0133     4.9627     3.4553     4.9867     1.5817 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    2.2234     0.0000 



ATOMIC CHARGES
   C   1    0.1876163065
   C   2    0.0154826934
   C   3    0.0154826934
   C   4    0.0219524787
   C   5    0.0219524787
   C   6   -0.0054041213
   C   7   -0.0054041213
   C   8    0.3652023403
   C   9   -0.0220481501
   O  10   -0.2456417904
   O  11   -0.2872481969
   C  12    0.1187173588
   C  13    0.0381391111
   O  14   -0.2456417904
   C  15    0.0044737849
   C  16    0.0044737849
   C  17    0.0044737849
   C  18    0.0044737849
   C  19    0.0044737849
   C  20    0.0044737849


BOND ANGLES
   2    1    3  Car  Car  Car    118.719
   2    1   11  Car  Car   O3    119.397
   3    1   11  Car  Car   O3    121.884
   1    2    5  Car  Car   C3    119.627
   1    2    6  Car  Car  Car    119.913
   5    2    6   C3  Car  Car    120.461
   1    3    4  Car  Car   C3    118.719
   1    3    7  Car  Car  Car    122.560
   4    3    7   C3  Car  Car    118.721
   3    4   15  Car   C3   C3    179.974
   3    4   16  Car   C3   C3     90.000
   3    4   17  Car   C3   C3     90.000
  15    4   16   C3   C3   C3     90.000
  15    4   17   C3   C3   C3     90.000
  16    4   17   C3   C3   C3    179.974
   2    5   18  Car   C3   C3    177.888
   2    5   19  Car   C3   C3     89.823
   2    5   20  Car   C3   C3     89.099
  18    5   19   C3   C3   C3     88.065
  18    5   20   C3   C3   C3     93.013
  19    5   20   C3   C3   C3    178.922
   2    6    9  Car  Car  Car    120.173
   3    7    9  Car  Car  Car    118.721
  10    8   12 O.co2  Cac   C3    119.536
  12    8   14   C3  Cac O.co2    119.808
  10    8   14 O.co2  Cac O.co2    120.656
   6    9    7  Car  Car  Car    119.915
   6    9   13  Car  Car   C3    119.778
   7    9   13  Car  Car   C3    120.307
   8   12   13  Cac   C3   C3    119.810
   9   13   12  Car   C3   C3    119.848


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