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Tetrahydropyran-4-yl-carboxylic acid
Tetrahydropyran-4-yl-carboxylic acid ID: API-9511
CAS:5337-03-1
Supplier:APIchem

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SMILES:O1CCC(CC1)C(=O)O	ChemMol.com
FORMULA: C6H10O3
MASS: 130.1418
EXACT MASS: 130.0629942
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    3.6055     1.7320     0.0000 
   C   4    2.0000     1.7320     1.7320     0.0000 
   C   5    1.7320     2.0000     2.6457     1.0000     0.0000 
   C   6    1.7320     2.6457     2.0000     1.0000     1.7320     0.0000 
   C   7    1.0000     3.0000     3.4641     1.7320     1.0000     2.0000 
   C   8    1.0000     3.4641     3.0000     1.7320     2.0000     1.0000 
   C   9    3.0000     1.0000     1.0000     1.0000     1.7320     1.7320 
   H  10    2.3716     1.2346     1.8397     0.6201     0.8743     1.6200 
   H  11    2.0295     2.1944     3.1512     1.5968     0.6200     2.3451 
   H  12    2.3451     1.4332     2.4059     1.0813     0.6200     2.0295 
   H  13    2.3451     2.4059     1.4332     1.0812     2.0294     0.6200 
   H  14    2.0295     3.1512     2.1944     1.5968     2.3451     0.6200 
   H  15    1.0813     3.5889     4.0761     2.3451     1.5967     2.5068 
   H  16    1.5968     2.9561     3.7220     2.0295     1.0812     2.5068 
   H  17    1.5968     3.7220     2.9561     2.0295     2.5068     1.0812 
   H  18    1.0812     4.0760     3.5889     2.3451     2.5067     1.5967 
   H  19    4.2100     0.6200     1.8396     2.2901     2.6200     3.1407 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6457     2.6457     0.0000 
   H  10    1.8397     2.2901     0.8743     0.0000 
   H  11    1.0812     2.5068     2.1829     1.3134     0.0000 
   H  12    1.5967     2.5068     1.4156     0.5869     0.7971     0.0000 
   H  13    2.5067     1.5967     1.4155     1.6309     2.6462     2.1561 
   H  14    2.5068     1.0812     2.1829     2.2129     2.9532     2.6463 
   H  15    0.6200     2.0295     3.2657     2.4530     1.5278     2.1652 
   H  16    0.6200     2.3451     2.8113     1.9444     0.7846     1.5278 
   H  17    2.3451     0.6200     2.8113     2.6367     3.0556     2.9499 
   H  18    2.0294     0.6200     3.2657     2.8867     2.9498     3.0556 
   H  19    3.6200     4.0130     1.4158     1.8397     2.7952     2.0484 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    3.0556     2.9499     0.0000 
   H  16    2.9498     3.0556     0.7971     0.0000 
   H  17    1.5278     0.7846     2.6463     2.9532     0.0000 
   H  18    2.1652     1.5278     2.1561     2.6462     0.7971     0.0000 
   H  19    2.8160     3.5956     4.2079     3.5650     4.2219     4.6304 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.3797136102
   O   2   -0.4804177468
   O   3   -0.2507051645
   C   4    0.0604271150
   C   5   -0.0164667442
   C   6   -0.0164667442
   C   7    0.0484151378
   C   8    0.0484151378
   C   9    0.3079650505
   H  10    0.0414725035
   H  11    0.0295188412
   H  12    0.0295188412
   H  13    0.0295188412
   H  14    0.0295188412
   H  15    0.0559848499
   H  16    0.0559848499
   H  17    0.0559848499
   H  18    0.0559848499
   H  19    0.2950603007


BOND ANGLES
   7    1    8   C3   O3   C3    119.999
   9    2   19   C2   O3   HO    120.001
   5    4    6   C3   C3   C3    119.999
   5    4    9   C3   C3   C2    120.001
   5    4   10   C3   C3   HC     59.998
   6    4    9   C3   C3   C2    120.001
   6    4   10   C3   C3   HC    179.974
   9    4   10   C2   C3   HC     60.003
   4    5    7   C3   C3   C3    120.001
   4    5   11   C3   C3   HC    160.002
   4    5   12   C3   C3   HC     80.004
   7    5   11   C3   C3   HC     79.997
   7    5   12   C3   C3   HC    159.996
  11    5   12   HC   C3   HC     79.999
   4    6    8   C3   C3   C3    120.001
   4    6   13   C3   C3   HC     79.995
   4    6   14   C3   C3   HC    160.002
   8    6   13   C3   C3   HC    160.004
   8    6   14   C3   C3   HC     79.997
  13    6   14   HC   C3   HC     80.007
   1    7    5   O3   C3   C3    120.001
   1    7   15   O3   C3   HC     80.004
   1    7   16   O3   C3   HC    160.002
   5    7   15   C3   C3   HC    159.996
   5    7   16   C3   C3   HC     79.997
  15    7   16   HC   C3   HC     79.999
   1    8    6   O3   C3   C3    120.001
   1    8   17   O3   C3   HC    160.002
   1    8   18   O3   C3   HC     79.995
   6    8   17   C3   C3   HC     79.997
   6    8   18   C3   C3   HC    160.004
  17    8   18   HC   C3   HC     80.007
   2    9    3   O3   C2   O2    119.999
   2    9    4   O3   C2   C3    120.001
   3    9    4   O2   C2   C3    120.001


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