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3-(Tetrahydrofuran-2-yl)propionic acid
3-(Tetrahydrofuran-2-yl)propionic acid ID: API-42910
CAS:935-12-6
Supplier:APIchem

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SMILES:O1C(CCC1)CCC(=O)O	ChemMol.com
FORMULA: C7H12O3
MASS: 144.1684
EXACT MASS: 144.0786442
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.7046     0.0000 
   O   3    3.6779     1.7321     0.0000 
   C   4    1.0000     3.4641     3.0000     0.0000 
   C   5    1.6181     4.3965     3.6779     1.0000     0.0000 
   C   6    1.6181     5.0580     4.5663     1.6180     1.0000     0.0000 
   C   7    1.7820     2.6458     2.0000     1.0000     1.7821     2.5876 
   C   8    1.0000     4.7031     4.5663     1.6180     1.6180     1.0000 
   C   9    2.0886     1.7321     1.7320     1.7320     2.6767     3.3318 
   C  10    3.0884     1.0000     1.0000     2.6458     3.5129     4.2637 
   H  11    0.9063     2.9635     2.7741     0.6199     1.6153     2.1026 
   H  12    2.0015     4.1757     3.2496     1.1202     0.6200     1.6117 
   H  13    2.1990     4.9398     4.0789     1.6116     0.6200     1.1202 
   H  14    2.1990     5.4631     4.7971     2.0014     1.1202     0.6200 
   H  15    2.0014     5.5925     5.1737     2.1989     1.6116     0.6199 
   H  16    2.3986     2.4060     1.4332     1.5968     2.2510     3.1347 
   H  17    2.0509     3.1512     2.1943     1.0813     1.4934     2.4337 
   H  18    1.6116     5.3161     5.1738     2.1989     2.0014     1.1202 
   H  19    1.1202     4.7095     4.7971     2.0014     2.1989     1.6116 
   H  20    1.5291     2.1829     2.3451     1.4156     2.4139     2.9195 
   H  21    2.2947     1.4156     2.0295     2.1829     3.1692     3.7158 
   H  22    4.3078     0.6200     1.8397     4.0130     4.9155     5.6210 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   C   9    1.0000     3.0608     0.0000 
   C  10    1.7321     4.0554     1.0001     0.0000 
   H  11    0.9064     1.8210     1.2583     2.2407     0.0000 
   H  12    1.5351     2.1990     2.5190     3.2323     1.7041     0.0000 
   H  13    2.2973     2.0014     3.2403     4.0224     2.2303     0.8298 
   H  14    2.8881     1.6116     3.7317     4.6110     2.5595     1.6170 
   H  15    3.1853     1.1202     3.8801     4.8339     2.6294     2.2129 
   H  16    0.6200     3.2016     1.0812     1.4157     1.5091     1.8683 
   H  17    0.6200     2.6729     1.5967     2.1829     1.3137     1.0715 
   H  18    3.1853     0.6200     3.6807     4.6754     2.4397     2.6163 
   H  19    2.8881     0.6200     3.1768     4.1747     2.0264     2.7509 
   H  20    1.0812     2.5234     0.6200     1.5968     0.8251     2.4010 
   H  21    1.5967     3.2945     0.6200     1.0813     1.6165     3.0802 
   H  22    3.1407     5.3039     2.2901     1.4157     3.5408     4.6480 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8704     0.0000 
   H  15    1.6169     0.8297     0.0000 
   H  16    2.6874     3.3712     3.7446     0.0000 
   H  17    1.8936     2.6077     3.0528     0.7970     0.0000 
   H  18    2.2380     1.6169     0.8704     3.7937     3.2222     0.0000 
   H  19    2.6163     2.2129     1.6169     3.5076     3.0826     0.8297 
   H  20    3.0180     3.3846     3.4253     1.4516     1.6889     3.1394 
   H  21    3.7583     4.1714     4.2209     1.6889     2.2064     3.9045 
   H  22    5.4358     6.0015     6.1687     2.8162     3.5956     5.9192 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    2.5853     0.0000 
   H  21    3.2962     0.7970     0.0000 
   H  22    5.3246     2.7806     2.0285     0.0000 



ATOMIC CHARGES
   O   1   -0.3765379762
   O   2   -0.4806097679
   O   3   -0.2510203748
   C   4    0.0592689851
   C   5   -0.0245107003
   C   6   -0.0271117363
   C   7   -0.0165431745
   C   8    0.0480987751
   C   9    0.0471107725
   C  10    0.3047762708
   H  11    0.0595867456
   H  12    0.0290813562
   H  13    0.0290813562
   H  14    0.0288116350
   H  15    0.0288116350
   H  16    0.0295267428
   H  17    0.0295267428
   H  18    0.0559770544
   H  19    0.0559770544
   H  20    0.0378237252
   H  21    0.0378237252
   H  22    0.2950511536


BOND ANGLES
   4    1    8   C3   O3   C3    107.997
  10    2   22   C2   O3   HO    120.002
   1    4    5   O3   C3   C3    108.003
   1    4    7   O3   C3   C3    126.000
   1    4   11   O3   C3   HC     63.001
   5    4    7   C3   C3   C3    125.997
   5    4   11   C3   C3   HC    171.004
   7    4   11   C3   C3   HC     63.000
   4    5    6   C3   C3   C3    107.998
   4    5   12   C3   C3   HC     84.000
   4    5   13   C3   C3   HC    168.001
   6    5   12   C3   C3   HC    168.001
   6    5   13   C3   C3   HC     84.001
  12    5   13   HC   C3   HC     84.001
   5    6    8   C3   C3   C3    107.998
   5    6   14   C3   C3   HC     84.001
   5    6   15   C3   C3   HC    167.999
   8    6   14   C3   C3   HC    168.001
   8    6   15   C3   C3   HC     84.002
  14    6   15   HC   C3   HC     83.999
   4    7    9   C3   C3   C3    119.998
   4    7   16   C3   C3   HC    159.996
   4    7   17   C3   C3   HC     80.002
   9    7   16   C3   C3   HC     80.006
   9    7   17   C3   C3   HC    159.999
  16    7   17   HC   C3   HC     79.993
   1    8    6   O3   C3   C3    108.003
   1    8   18   O3   C3   HC    168.001
   1    8   19   O3   C3   HC     84.000
   6    8   18   C3   C3   HC     83.996
   6    8   19   C3   C3   HC    167.997
  18    8   19   HC   C3   HC     84.000
   7    9   10   C3   C3   C2    120.004
   7    9   20   C3   C3   HC     80.006
   7    9   21   C3   C3   HC    159.999
  10    9   20   C2   C3   HC    159.990
  10    9   21   C2   C3   HC     79.997
  20    9   21   HC   C3   HC     79.993
   2   10    3   O3   C2   O2    120.005
   2   10    9   O3   C2   C3    120.004
   3   10    9   O2   C2   C3    119.992


TORSION ANGLES
   8    1    4    5      0.026
   8    1    4    7    179.974
   8    1    4   11    179.974
   4    1    8    6      0.026
   4    1    8   18    179.974
   4    1    8   19    179.974
  22    2   10    3      0.026
  22    2   10    9    179.974
   1    4    5    6      0.026
   1    4    5   12    179.974
   1    4    5   13    179.974
   7    4    5    6    179.974
   7    4    5   12      0.026
   7    4    5   13      0.026
  11    4    5    6      0.026
  11    4    5   12    179.974
  11    4    5   13    179.974
   1    4    7    9      0.026
   1    4    7   16    179.974
   1    4    7   17    179.974
   5    4    7    9    179.974
   5    4    7   16      0.026
   5    4    7   17      0.026
  11    4    7    9      0.026
  11    4    7   16    179.974
  11    4    7   17    179.974
   4    5    6    8      0.026
   4    5    6   14    179.974
   4    5    6   15    179.974
  12    5    6    8    179.974
  12    5    6   14      0.026
  12    5    6   15      0.026
  13    5    6    8    179.974
  13    5    6   14      0.026
  13    5    6   15      0.026
   5    6    8    1      0.026
   5    6    8   18    179.974
   5    6    8   19    179.974
  14    6    8    1    179.974
  14    6    8   18      0.026
  14    6    8   19      0.026
  15    6    8    1    179.974
  15    6    8   18      0.026
  15    6    8   19      0.026
   4    7    9   10    179.974
   4    7    9   20      0.026
   4    7    9   21      0.026
  16    7    9   10      0.026
  16    7    9   20    179.974
  16    7    9   21    179.974
  17    7    9   10      0.026
  17    7    9   20    179.974
  17    7    9   21    179.974
   7    9   10    2    179.974
   7    9   10    3      0.026
  20    9   10    2      0.026
  20    9   10    3    179.974
  21    9   10    2      0.026
  21    9   10    3    179.974


CHIRAL ATOMS
  21    9   10    3    179.974