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N-Methyloctylamine
N-Methyloctylamine ID: API-45754
CAS:2439-54-5
Supplier:APIchem

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SMILES:N(CCCCCCCC)C	ChemMol.com
FORMULA: C9H21N
MASS: 143.2697
EXACT MASS: 143.1673997
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    3.4641     0.0000 
   C   3    2.6458     1.0000     0.0000 
   C   4    4.3590     1.0001     1.7321     0.0000 
   C   5    1.7321     1.7320     1.0000     2.6458     0.0000 
   C   6    5.1962     1.7321     2.6458     1.0000     3.4641     0.0000 
   C   7    6.0828     2.6458     3.4641     1.7320     4.3589     1.0000 
   C   8    1.0000     2.6458     1.7321     3.4642     1.0001     4.3590 
   C   9    6.9282     3.4641     4.3589     2.6457     5.1961     1.7320 
   C  10    1.0000     4.3589     3.4641     5.1962     2.6458     6.0828 
   H  11    3.1022     0.6199     1.0812     1.5968     1.4155     2.1829 
   H  12    3.8918     0.6200     1.5968     1.0812     2.1829     1.4155 
   H  13    3.1512     1.0813     0.6200     1.4157     1.5967     2.4060 
   H  14    2.4060     1.5967     0.6200     2.1829     1.0813     3.1512 
   H  15    4.8282     1.5968     2.1829     0.6200     3.1512     1.0813 
   H  16    4.0507     1.0813     1.4156     0.6201     2.4059     1.5968 
   H  17    1.4156     2.1828     1.5967     3.1512     0.6199     3.8917 
   H  18    2.1829     1.4155     1.0812     2.4060     0.6199     3.1022 
   H  19    4.8210     1.4155     2.4059     1.0812     3.1021     0.6200 
   H  20    5.6148     2.1829     3.1512     1.5967     3.8917     0.6199 
   H  21    6.5339     3.1512     3.8917     2.1828     4.8281     1.5967 
   H  22    5.7470     2.4060     3.1022     1.4156     4.0507     1.0813 
   H  23    1.5968     2.4059     1.4156     3.1022     1.0813     4.0507 
   H  24    1.0813     3.1512     2.1829     3.8918     1.5968     4.8282 
   H  25    6.6399     3.1995     4.1517     2.5120     4.9155     1.5200 
   H  26    7.4716     4.0131     4.9340     3.2380     5.7415     2.2901 
   H  27    7.2581     3.8121     4.6402     2.9082     5.5322     2.1114 
   H  28    0.6200     3.5191     2.8292     4.4727     1.8397     5.2331 
   H  29    1.1766     4.1517     3.1995     4.9156     2.5121     5.8449 
   H  30    1.6199     4.9339     4.0130     5.7415     3.2380     6.6486 
   H  31    1.1766     4.6402     3.8121     5.5323     2.9083     6.3723 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.1962     0.0000 
   C   9    1.0000     6.0828     0.0000 
   C  10    6.9282     1.7320     7.8102     0.0000 
   H  11    3.1512     2.4060     3.8917     4.0507     0.0000 
   H  12    2.4059     3.1513     3.1021     4.8282     0.7971     0.0000 
   H  13    3.1022     2.1829     4.0507     3.8917     1.4515     1.6889 
   H  14    3.8917     1.4157     4.8281     3.1022     1.6888     2.2064 
   H  15    1.4156     3.8918     2.4059     5.6148     2.2064     1.6888 
   H  16    2.1829     3.1022     3.1512     4.8211     1.6888     1.4515 
   H  17    4.8281     1.0812     5.6147     2.4060     1.7320     2.5291 
   H  18    4.0507     1.5968     4.8210     3.1512     0.9350     1.7321 
   H  19    1.5968     4.0507     2.1829     5.7469     1.7320     0.9349 
   H  20    1.0812     4.8282     1.4155     6.5338     2.5291     1.7320 
   H  21    0.6200     5.6148     1.0813     7.3421     3.6917     2.9752 
   H  22    0.6200     4.8212     1.5967     6.5470     2.9753     2.3121 
   H  23    4.8211     0.6201     5.7469     2.1829     2.3121     2.9753 
   H  24    5.6148     0.6200     6.5339     1.4156     2.9753     3.6918 
   H  25    1.1766     5.8449     0.6200     7.5557     3.5531     2.7562 
   H  26    1.6200     6.6487     0.6201     8.3705     4.4027     3.6063 
   H  27    1.1766     6.3723     0.6200     8.1043     4.2935     3.5239 
   H  28    6.1648     1.4158     6.9559     1.4158     3.0690     3.8654 
   H  29    6.6399     1.5200     7.5557     0.6200     3.9245     4.6702 
   H  30    7.4715     2.2900     8.3704     0.6200     4.6496     5.4201 
   H  31    7.2581     2.1114     8.1043     0.6200     4.2642     5.0577 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    1.7321     2.5291     0.0000 
   H  16    0.9350     1.7320     0.7971     0.0000 
   H  17    2.2063     1.6888     3.6917     2.9752     0.0000 
   H  18    1.6888     1.4515     2.9753     2.3121     0.7970     0.0000 
   H  19    2.3121     2.9752     1.4515     1.6888     3.4640     2.6670 
   H  20    2.9753     3.6917     1.6888     2.2064     4.2611     3.4641 
   H  21    3.4641     4.2611     1.7320     2.5291     5.3282     4.5664 
   H  22    2.6671     3.4641     0.9350     1.7321     4.5664     3.8190 
   H  23    1.7320     0.9350     3.4641     2.6670     1.4515     1.6888 
   H  24    2.5291     1.7321     4.2612     3.4641     1.6889     2.2064 
   H  25    3.9245     4.6701     2.4199     3.0828     5.2850     4.4880 
   H  26    4.6497     5.4201     3.0232     3.7600     6.1338     5.3371 
   H  27    4.2642     5.0576     2.5475     3.3355     5.9907     5.2069 
   H  28    3.3946     2.7170     4.9905     4.2428     1.3415     2.1355 
   H  29    3.5531     2.7563     5.2851     4.4880     2.4199     3.0828 
   H  30    4.4026     3.6063     6.1338     5.3371     3.0231     3.7599 
   H  31    4.2935     3.5240     5.9908     5.2069     2.5475     3.3355 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.2064     1.6888     0.0000 
   H  22    1.6889     1.4515     0.7970     0.0000 
   H  23    3.8189     4.5664     5.1961     4.3991     0.0000 
   H  24    4.5664     5.3283     5.9932     5.1962     0.7971     0.0000 
   H  25    1.8217     1.0254     1.5201     1.7880     5.5630     6.3338 
   H  26    2.6727     1.8778     1.6310     2.2128     6.3324     7.1147 
   H  27    2.6420     1.9300     0.8924     1.6343     5.9896     6.7849 
   H  28    4.7998     5.5966     6.6547     5.8840     2.0355     1.6621 
   H  29    5.5630     6.3338     7.0170     6.2200     1.8217     1.0254 
   H  30    6.3322     7.1146     7.8653     7.0685     2.6726     1.8777 
   H  31    5.9896     6.7849     7.7034     6.9141     2.6421     1.9300 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    6.6187     7.4716     7.3301     0.0000 
   H  29    7.3448     8.1335     7.8102     1.7477     0.0000 
   H  30    8.1334     8.9385     8.6454     2.0033     0.8768     0.0000 
   H  31    7.8102     8.6455     8.4337     1.3126     1.2399     0.8768 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   N   1   -0.3189711798
   C   2   -0.0530172372
   C   3   -0.0519078866
   C   4   -0.0530648544
   C   5   -0.0404504094
   C   6   -0.0533058771
   C   7   -0.0559109602
   C   8   -0.0043878555
   C   9   -0.0652762791
   C  10   -0.0157886959
   H  11    0.0265289568
   H  12    0.0265289568
   H  13    0.0265679168
   H  14    0.0265679168
   H  15    0.0265283479
   H  16    0.0265283479
   H  17    0.0277481376
   H  18    0.0277481376
   H  19    0.0265200490
   H  20    0.0265200490
   H  21    0.0262646413
   H  22    0.0262646413
   H  23    0.0423879446
   H  24    0.0423879446
   H  25    0.0229775121
   H  26    0.0229775121
   H  27    0.0229775121
   H  28    0.1216331043
   H  29    0.0388078688
   H  30    0.0388078688
   H  31    0.0388078688


BOND ANGLES
   8    1   10   C3   N3   C3    119.999
   8    1   28   C3   N3   HC    120.001
  10    1   28   C3   N3   HC    120.001
   3    2    4   C3   C3   C3    120.001
   3    2   11   C3   C3   HC     80.000
   3    2   12   C3   C3   HC    160.009
   4    2   11   C3   C3   HC    159.999
   4    2   12   C3   C3   HC     79.990
  11    2   12   HC   C3   HC     80.009
   2    3    5   C3   C3   C3    119.999
   2    3   13   C3   C3   HC     80.006
   2    3   14   C3   C3   HC    159.996
   5    3   13   C3   C3   HC    159.996
   5    3   14   C3   C3   HC     80.006
  13    3   14   HC   C3   HC     79.990
   2    4    6   C3   C3   C3    120.001
   2    4   15   C3   C3   HC    159.993
   2    4   16   C3   C3   HC     79.996
   6    4   15   C3   C3   HC     80.006
   6    4   16   C3   C3   HC    160.003
  15    4   16   HC   C3   HC     79.997
   3    5    8   C3   C3   C3    120.001
   3    5   17   C3   C3   HC    160.002
   3    5   18   C3   C3   HC     80.000
   8    5   17   C3   C3   HC     79.997
   8    5   18   C3   C3   HC    159.999
  17    5   18   HC   C3   HC     80.002
   4    6    7   C3   C3   C3    119.999
   4    6   19   C3   C3   HC     79.993
   4    6   20   C3   C3   HC    160.002
   7    6   19   C3   C3   HC    160.009
   7    6   20   C3   C3   HC     80.000
  19    6   20   HC   C3   HC     80.009
   6    7    9   C3   C3   C3    119.999
   6    7   21   C3   C3   HC    159.996
   6    7   22   C3   C3   HC     80.006
   9    7   21   C3   C3   HC     80.006
   9    7   22   C3   C3   HC    159.996
  21    7   22   HC   C3   HC     79.990
   1    8    5   N3   C3   C3    120.001
   1    8   23   N3   C3   HC    160.003
   1    8   24   N3   C3   HC     80.006
   5    8   23   C3   C3   HC     79.996
   5    8   24   C3   C3   HC    159.993
  23    8   24   HC   C3   HC     79.997
   7    9   25   C3   C3   HC     89.999
   7    9   26   C3   C3   HC    179.974
   7    9   27   C3   C3   HC     90.001
  25    9   26   HC   C3   HC     90.005
  25    9   27   HC   C3   HC    179.974
  26    9   27   HC   C3   HC     89.995
   1   10   29   N3   C3   HC     89.999
   1   10   30   N3   C3   HC    179.974
   1   10   31   N3   C3   HC     90.001
  29   10   30   HC   C3   HC     90.000
  29   10   31   HC   C3   HC    179.974
  30   10   31   HC   C3   HC     90.000


TORSION ANGLES
  10    1    8    5    179.974
  10    1    8   23      0.026
  10    1    8   24      0.026
  28    1    8    5      0.026
  28    1    8   23    179.974
  28    1    8   24    179.974
   8    1   10   29      0.026
   8    1   10   30      0.026
   8    1   10   31    179.974
  28    1   10   29    179.974
  28    1   10   30    179.974
  28    1   10   31      0.026
   4    2    3    5    179.974
   4    2    3   13      0.026
   4    2    3   14      0.026
  11    2    3    5      0.026
  11    2    3   13    179.974
  11    2    3   14    179.974
  12    2    3    5      0.026
  12    2    3   13    179.974
  12    2    3   14    179.974
   3    2    4    6    179.974
   3    2    4   15      0.026
   3    2    4   16      0.026
  11    2    4    6      0.026
  11    2    4   15    179.974
  11    2    4   16    179.974
  12    2    4    6      0.026
  12    2    4   15    179.974
  12    2    4   16    179.974
   2    3    5    8    179.974
   2    3    5   17      0.026
   2    3    5   18      0.026
  13    3    5    8      0.026
  13    3    5   17    179.974
  13    3    5   18    179.974
  14    3    5    8      0.026
  14    3    5   17    179.974
  14    3    5   18    179.974
   2    4    6    7    179.974
   2    4    6   19      0.026
   2    4    6   20      0.026
  15    4    6    7      0.026
  15    4    6   19    179.974
  15    4    6   20    179.974
  16    4    6    7      0.026
  16    4    6   19    179.974
  16    4    6   20    179.974
   3    5    8    1    179.974
   3    5    8   23      0.026
   3    5    8   24      0.026
  17    5    8    1      0.026
  17    5    8   23    179.974
  17    5    8   24    179.974
  18    5    8    1      0.026
  18    5    8   23    179.974
  18    5    8   24    179.974
   4    6    7    9    179.974
   4    6    7   21      0.026
   4    6    7   22      0.026
  19    6    7    9      0.026
  19    6    7   21    179.974
  19    6    7   22    179.974
  20    6    7    9      0.026
  20    6    7   21    179.974
  20    6    7   22    179.974
   6    7    9   25      0.026
   6    7    9   26    179.974
   6    7    9   27    179.974
  21    7    9   25    179.974
  21    7    9   26      0.026
  21    7    9   27      0.026
  22    7    9   25    179.974
  22    7    9   26      0.026
  22    7    9   27      0.026