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3-Pyrrolidineethanol
3-Pyrrolidineethanol ID: API-42878
CAS:931-44-2
Supplier:APIchem

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SMILES:OCCC1CCNC1	ChemMol.com
FORMULA: C6H13NO
MASS: 115.1735
EXACT MASS: 115.0997140
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    4.2636     0.0000 
   C   3    2.6458     1.6180     0.0000 
   C   4    3.0883     1.6180     1.0000     0.0000 
   C   5    3.5128     1.0000     0.9999     1.6180     0.0000 
   C   6    4.0553     1.0000     1.6180     0.9999     1.6180     0.0000 
   C   7    1.7321     2.5876     1.0000     1.7820     1.7819     2.5876 
   C   8    0.9999     3.3318     1.7321     2.0886     2.6767     3.0608 
   H   9    2.6654     1.9419     0.8501     1.8444     0.9751     2.2991 
   H  10    2.5634     2.1989     1.1202     0.6200     2.0014     1.6116 
   H  11    3.3785     2.0013     1.6116     0.6199     2.1988     1.1201 
   H  12    4.0224     1.1202     1.6116     2.1989     0.6201     2.0014 
   H  13    3.2322     1.6116     1.1201     2.0014     0.6200     2.1989 
   H  14    4.1746     1.6116     2.0014     1.1201     2.1989     0.6200 
   H  15    4.6753     1.1202     2.1989     1.6116     2.0014     0.6201 
   H  16    2.1828     2.4337     1.0813     2.0509     1.4934     2.6728 
   H  17    1.4156     3.1347     1.5967     2.3986     2.2509     3.2016 
   H  18    4.8590     0.6200     2.2159     2.2159     1.4537     1.4537 
   H  19    1.0812     3.7158     2.1829     2.2948     3.1692     3.2946 
   H  20    1.5967     2.9195     1.4156     1.5291     2.4138     2.5233 
   H  21    0.6200     4.7470     3.1408     3.4493     4.0543     4.4416 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   H   9    0.9750     1.9689     0.0000 
   H  10    1.5351     1.5714     1.9266     0.0000 
   H  11    2.2972     2.3948     2.4600     0.8297     0.0000 
   H  12    2.2972     3.2403     1.3729     2.6163     2.7508     0.0000 
   H  13    1.5350     2.5190     0.5670     2.2380     2.6162     0.8298 
   H  14    2.8880     3.1768     2.7733     1.6169     0.8703     2.6163 
   H  15    3.1853     3.6808     2.8073     2.2129     1.6169     2.2380 
   H  16    0.6199     1.5967     0.5273     1.9701     2.6353     1.8937 
   H  17    0.6200     1.0812     1.3150     2.1071     2.8963     2.6874 
   H  18    3.1609     3.9407     2.4287     2.8093     2.5412     1.3047 
   H  19    1.5968     0.6200     2.5462     1.6967     2.4498     3.7583 
   H  20    1.0812     0.6200     1.9108     0.9692     1.7824     3.0180 
   H  21    2.2901     1.4158     3.2470     2.8750     3.6501     4.5871 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.7508     0.0000 
   H  15    2.6163     0.8298     0.0000 
   H  16    1.0715     3.0826     3.2223     0.0000 
   H  17    1.8683     3.5075     3.7937     0.7970     0.0000 
   H  18    2.0058     2.0058     1.3047     2.9438     3.6813     0.0000 
   H  19    3.0802     3.2962     3.9046     2.2063     1.6889     4.3346 
   H  20    2.4009     2.5853     3.1394     1.6888     1.4515     3.5386 
   H  21    3.8137     4.4875     5.0589     2.7806     2.0285     5.3542 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.2046     1.9203     0.0000 



ATOMIC CHARGES
   O   1   -0.3949968340
   N   2   -0.3156980742
   C   3   -0.0252713977
   C   4   -0.0363732401
   C   5   -0.0011613162
   C   6   -0.0038019960
   C   7   -0.0256861941
   C   8    0.0444974918
   H   9    0.0314129606
   H  10    0.0280554038
   H  11    0.0280554038
   H  12    0.0426699543
   H  13    0.0426699543
   H  14    0.0424070384
   H  15    0.0424070384
   H  16    0.0290313691
   H  17    0.0290313691
   H  18    0.1219450516
   H  19    0.0557053153
   H  20    0.0557053153
   H  21    0.2093953864


BOND ANGLES
   8    1   21   C3   O3   HO    120.010
   5    2    6   C3   N3   C3    107.997
   5    2   18   C3   N3   HC    126.001
   6    2   18   C3   N3   HC    126.001
   4    3    5   C3   C3   C3    108.000
   4    3    7   C3   C3   C3    126.001
   4    3    9   C3   C3   HC    171.005
   5    3    7   C3   C3   C3    125.999
   5    3    9   C3   C3   HC     63.005
   7    3    9   C3   C3   HC     62.993
   3    4    6   C3   C3   C3    108.000
   3    4   10   C3   C3   HC     84.001
   3    4   11   C3   C3   HC    167.999
   6    4   10   C3   C3   HC    167.999
   6    4   11   C3   C3   HC     84.000
  10    4   11   HC   C3   HC     83.999
   2    5    3   N3   C3   C3    108.001
   2    5   12   N3   C3   HC     83.996
   2    5   13   N3   C3   HC    168.001
   3    5   12   C3   C3   HC    168.003
   3    5   13   C3   C3   HC     83.998
  12    5   13   HC   C3   HC     84.005
   2    6    4   N3   C3   C3    108.001
   2    6   14   N3   C3   HC    168.001
   2    6   15   N3   C3   HC     83.996
   4    6   14   C3   C3   HC     83.998
   4    6   15   C3   C3   HC    168.003
  14    6   15   HC   C3   HC     84.005
   3    7    8   C3   C3   C3    120.002
   3    7   16   C3   C3   HC     80.008
   3    7   17   C3   C3   HC    160.001
   8    7   16   C3   C3   HC    159.990
   8    7   17   C3   C3   HC     79.997
  16    7   17   HC   C3   HC     79.994
   1    8    7   O3   C3   C3    120.007
   1    8   19   O3   C3   HC     79.997
   1    8   20   O3   C3   HC    159.997
   7    8   19   C3   C3   HC    159.997
   7    8   20   C3   C3   HC     79.997
  19    8   20   HC   C3   HC     80.000


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


CHIRAL ATOMS
  17    7    8   20    179.974