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Di-tert-butyl nitroxide
Di-tert-butyl nitroxide ID: API-45678
CAS:2406-25-9
Supplier:APIchem

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SMILES:ON(C(C)(C)C)C(C)(C)C	ChemMol.com
FORMULA: C8H19NO
MASS: 145.2426
EXACT MASS: 145.1466642
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.0000     0.0000 
   C   3    1.7321     1.0001     0.0000 
   C   4    1.7320     1.0000     1.7321     0.0000 
   C   5    2.6458     2.0000     1.0000     2.6458     0.0000 
   C   6    1.5060     1.4143     1.0000     2.3942     1.4142     0.0000 
   C   7    2.3942     1.4142     1.0000     1.5060     1.4142     2.0000 
   C   8    2.6457     2.0000     2.6458     1.0000     3.4641     3.3859 
   C   9    1.5060     1.4142     2.3942     1.0000     3.3859     2.7321 
   C  10    2.3941     1.4142     1.5060     1.0000     2.1298     2.4495 
   H  11    2.0631     1.0698     0.8901     1.1766     1.5621     1.8575 
   H  12    2.9035     1.9038     1.6789     1.6200     2.0032     2.6778 
   H  13    2.8242     1.9037     2.1242     1.1766     2.7203     3.0526 
   H  14    2.1242     1.9037     2.8243     1.1766     3.7853     3.2837 
   H  15    1.6788     1.9038     2.9036     1.6200     3.9034     3.0891 
   H  16    0.8901     1.0697     2.0631     1.1766     3.0608     2.2169 
   H  17    2.9083     2.0938     2.5121     1.1766     3.1995     3.3756 
   H  18    3.2379     2.6199     3.2380     1.6199     4.0130     4.0028 
   H  19    2.5121     2.0939     2.9083     1.1766     3.8121     3.5075 
   H  20    2.8242     1.9038     1.1766     2.1242     1.0698     2.0939 
   H  21    2.9035     1.9038     1.6200     1.6789     1.9038     2.6200 
   H  22    2.0631     1.0697     1.1766     0.8901     1.9038     2.0939 
   H  23    0.8902     1.0698     1.1766     2.0631     1.9038     0.6201 
   H  24    1.6789     1.9039     1.6200     2.9036     1.9038     0.6201 
   H  25    2.1243     1.9038     1.1766     2.8243     1.0697     0.6200 
   H  26    2.5121     2.0940     1.1766     2.9083     0.6200     1.0698 
   H  27    3.2380     2.6200     1.6199     3.2380     0.6200     1.9037 
   H  28    2.9083     2.0939     1.1766     2.5121     0.6200     1.9037 
   H  29    0.6200     1.4158     2.2901     1.8397     3.2380     2.1243 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1298     0.0000 
   C   9    2.4495     1.4142     0.0000 
   C  10    0.7321     1.4142     2.0000     0.0000 
   H  11    0.3663     1.9038     2.0939     0.6201     0.0000 
   H  12    0.6830     1.9038     2.6200     0.6201     0.8769     0.0000 
   H  13    1.3063     1.0698     2.0939     0.6200     1.2400     0.8768 
   H  14    2.6778     1.0697     0.6200     2.0938     2.3532     2.6923 
   H  15    3.0526     1.9038     0.6201     2.6200     2.6924     3.2401 
   H  16    2.3660     1.9038     0.6201     2.0938     2.0000     2.6924 
   H  17    1.7962     0.6200     1.9037     1.0697     1.6640     1.4142 
   H  18    2.6356     0.6200     1.9037     1.9037     2.4531     2.2910 
   H  19    2.5718     0.6200     1.0698     1.9037     2.2910     2.4531 
   H  20    0.6200     2.7203     3.0526     1.3063     0.9593     0.9855 
   H  21    0.6201     2.0032     2.6778     0.6830     0.8548     0.1121 
   H  22    0.6201     1.5621     1.8575     0.3663     0.3419     0.8548 
   H  23    2.0938     3.0608     2.2169     2.3660     1.8528     2.7267 
   H  24    2.6200     3.9034     3.0891     3.0526     2.4704     3.2975 
   H  25    2.0938     3.7853     3.2837     2.6778     2.0582     2.7704 
   H  26    1.9037     3.8121     3.5075     2.5718     1.9628     2.5447 
   H  27    1.9037     4.0130     4.0028     2.6356     2.1133     2.3994 
   H  28    1.0697     3.1995     3.3756     1.7962     1.3403     1.5228 
   H  29    2.8242     2.6008     1.2564     2.6815     2.4696     3.2488 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.0000     0.0000 
   H  15    2.6924     0.8769     0.0000 
   H  16    2.3532     1.2400     0.8769     0.0000 
   H  17    0.5374     1.6639     2.4531     2.2910     0.0000 
   H  18    1.4142     1.4142     2.2910     2.4531     0.8768     0.0000 
   H  19    1.6639     0.5374     1.4143     1.6640     1.2399     0.8768 
   H  20    1.8059     3.2974     3.6473     2.9209     2.3292     3.1929 
   H  21    0.9855     2.7704     3.2975     2.7267     1.5228     2.3994 
   H  22    0.9593     2.0582     2.4704     1.8528     1.3403     2.1133 
   H  23    2.9209     2.8015     2.5154     1.6581     3.1566     3.6799 
   H  24    3.6473     3.6779     3.3521     2.5154     3.9435     4.5233 
   H  25    3.2974     3.8059     3.6779     2.8015     3.6869     4.3898 
   H  26    3.1850     3.9790     3.9611     3.0888     3.6267     4.3934 
   H  27    3.1929     4.3898     4.5233     3.6799     3.6980     4.5379 
   H  28    2.3292     3.6869     3.9435     3.1566     2.8441     3.6980 
   H  29    3.0083     1.8543     1.2096     0.6981     2.9813     3.1407 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.1850     0.0000 
   H  21    2.5447     0.8768     0.0000 
   H  22    1.9628     1.2400     0.8769     0.0000 
   H  23    3.0888     2.3532     2.6924     2.0000     0.0000 
   H  24    3.9611     2.6924     3.2401     2.6924     0.8769     0.0000 
   H  25    3.9790     2.0000     2.6923     2.3532     1.2400     0.8769 
   H  26    4.0841     1.6639     2.4531     2.2910     1.6640     1.4143 
   H  27    4.3934     1.4142     2.2910     2.4531     2.4531     2.2910 
   H  28    3.6267     0.5374     1.4142     1.6640     2.2910     2.4531 
   H  29    2.3258     3.3150     3.2673     2.3941     1.5060     2.2501 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.5374     0.0000 
   H  27    1.4142     0.8768     0.0000 
   H  28    1.6639     1.2399     0.8768     0.0000 
   H  29    2.7433     3.1297     3.8389     3.4558     0.0000 



ATOMIC CHARGES
   O   1   -0.3112628238
   N   2   -0.1803068652
   C   3    0.0389878170
   C   4    0.0389878170
   C   5   -0.0449058844
   C   6   -0.0449058844
   C   7   -0.0449058844
   C   8   -0.0449058844
   C   9   -0.0449058844
   C  10   -0.0449058844
   H  11    0.0248021766
   H  12    0.0248021766
   H  13    0.0248021766
   H  14    0.0248021766
   H  15    0.0248021766
   H  16    0.0248021766
   H  17    0.0248021766
   H  18    0.0248021766
   H  19    0.0248021766
   H  20    0.0248021766
   H  21    0.0248021766
   H  22    0.0248021766
   H  23    0.0248021766
   H  24    0.0248021766
   H  25    0.0248021766
   H  26    0.0248021766
   H  27    0.0248021766
   H  28    0.0248021766
   H  29    0.2365901818


BOND ANGLES
   2    1   29  Nox   O3   HO    120.002
   1    2    3   O3  Nox   C3    119.998
   1    2    4   O3  Nox   C3    120.001
   3    2    4   C3  Nox   C3    120.001
   2    3    5  Nox   C3   C3    179.974
   2    3    6  Nox   C3   C3     90.003
   2    3    7  Nox   C3   C3     89.997
   5    3    6   C3   C3   C3     90.000
   5    3    7   C3   C3   C3     90.000
   6    3    7   C3   C3   C3    179.974
   2    4    8  Nox   C3   C3    179.974
   2    4    9  Nox   C3   C3     90.000
   2    4   10  Nox   C3   C3     90.000
   8    4    9   C3   C3   C3     90.000
   8    4   10   C3   C3   C3     90.000
   9    4   10   C3   C3   C3    179.974
   3    5   26   C3   C3   HC     90.001
   3    5   27   C3   C3   HC    179.974
   3    5   28   C3   C3   HC     89.999
  26    5   27   HC   C3   HC     90.000
  26    5   28   HC   C3   HC    179.974
  27    5   28   HC   C3   HC     90.000
   3    6   23   C3   C3   HC     89.996
   3    6   24   C3   C3   HC    179.974
   3    6   25   C3   C3   HC     89.999
  23    6   24   HC   C3   HC     90.000
  23    6   25   HC   C3   HC    179.974
  24    6   25   HC   C3   HC     90.005
   3    7   20   C3   C3   HC     90.001
   3    7   21   C3   C3   HC    179.974
   3    7   22   C3   C3   HC     90.004
  20    7   21   HC   C3   HC     89.995
  20    7   22   HC   C3   HC    179.974
  21    7   22   HC   C3   HC     90.000
   4    8   17   C3   C3   HC     89.999
   4    8   18   C3   C3   HC    179.974
   4    8   19   C3   C3   HC     90.001
  17    8   18   HC   C3   HC     90.000
  17    8   19   HC   C3   HC    179.974
  18    8   19   HC   C3   HC     90.000
   4    9   14   C3   C3   HC     89.999
   4    9   15   C3   C3   HC    179.974
   4    9   16   C3   C3   HC     89.996
  14    9   15   HC   C3   HC     90.005
  14    9   16   HC   C3   HC    179.974
  15    9   16   HC   C3   HC     90.000
   4   10   11   C3   C3   HC     90.004
   4   10   12   C3   C3   HC    179.974
   4   10   13   C3   C3   HC     90.001
  11   10   12   HC   C3   HC     90.000
  11   10   13   HC   C3   HC    179.974
  12   10   13   HC   C3   HC     89.995


TORSION ANGLES
  29    1    2    3    179.974
  29    1    2    4      0.026
   1    2    3    5    179.974
   1    2    3    6      0.026
   1    2    3    7    179.974
   4    2    3    5      0.026
   4    2    3    6    179.974
   4    2    3    7      0.026
   1    2    4    8    180.000
   1    2    4    9      0.026
   1    2    4   10    179.974
   3    2    4    8    180.000
   3    2    4    9    179.974
   3    2    4   10      0.026
   2    3    5   26    179.974
   2    3    5   27      0.026
   2    3    5   28      0.026
   6    3    5   26      0.026
   6    3    5   27    179.974
   6    3    5   28    179.974
   7    3    5   26    179.974
   7    3    5   27      0.026
   7    3    5   28      0.026
   2    3    6   23      0.026
   2    3    6   24      0.026
   2    3    6   25    179.974
   5    3    6   23    179.974
   5    3    6   24    179.974
   5    3    6   25      0.026
   7    3    6   23    179.974
   7    3    6   24    179.974
   7    3    6   25      0.026
   2    3    7   20    179.974
   2    3    7   21    179.974
   2    3    7   22      0.026
   5    3    7   20      0.026
   5    3    7   21      0.026
   5    3    7   22    179.974
   6    3    7   20      0.026
   6    3    7   21      0.026
   6    3    7   22    179.974
   2    4    8   17    180.000
   2    4    8   18    180.000
   2    4    8   19    180.000
   9    4    8   17    179.974
   9    4    8   18    179.974
   9    4    8   19      0.026
  10    4    8   17      0.026
  10    4    8   18      0.026
  10    4    8   19    179.974
   2    4    9   14    179.974
   2    4    9   15      0.026
   2    4    9   16      0.026
   8    4    9   14      0.026
   8    4    9   15    179.974
   8    4    9   16    179.974
  10    4    9   14      0.026
  10    4    9   15    179.974
  10    4    9   16    179.974
   2    4   10   11      0.026
   2    4   10   12    179.974
   2    4   10   13    179.974
   8    4   10   11    179.974
   8    4   10   12      0.026
   8    4   10   13      0.026
   9    4   10   11    179.974
   9    4   10   12      0.026
   9    4   10   13      0.026