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Tetrahydrofurfuryl acrylate
Tetrahydrofurfuryl acrylate ID: API-45665
CAS:2399-48-6
Supplier:APIchem

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SMILES:O1C(CCC1)COC(=O)C=C	ChemMol.com
FORMULA: C8H12O3
MASS: 156.1791
EXACT MASS: 156.0786442
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0886     0.0000 
   O   3    3.6779     1.7320     0.0000 
   C   4    0.9999     1.7320     3.0000     0.0000 
   C   5    1.6180     2.6767     3.6779     1.0000     0.0000 
   C   6    1.6180     3.3318     4.5663     1.6180     1.0000     0.0000 
   C   7    0.9999     3.0608     4.5663     1.6180     1.6180     1.0000 
   C   8    1.7820     1.0000     2.0000     1.0000     1.7821     2.5876 
   C   9    3.0884     1.0000     0.9999     2.6458     3.5129     4.2636 
   C  10    3.7047     1.7321     1.7321     3.4641     4.3965     5.0580 
   C  11    4.6797     2.6457     2.0000     4.3589     5.2445     5.9717 
   H  12    0.9063     1.2583     2.7741     0.6199     1.6153     2.1026 
   H  13    2.0014     2.5190     3.2496     1.1202     0.6200     1.6117 
   H  14    2.1989     3.2403     4.0789     1.6116     0.6200     1.1202 
   H  15    2.1989     3.7317     4.7971     2.0014     1.1202     0.6200 
   H  16    2.0013     3.8801     5.1737     2.1989     1.6116     0.6199 
   H  17    1.6116     3.6807     5.1738     2.1989     2.0014     1.1202 
   H  18    1.1202     3.1768     4.7971     2.0014     2.1989     1.6116 
   H  19    2.3986     1.0812     1.4332     1.5968     2.2510     3.1347 
   H  20    2.0509     1.5967     2.1943     1.0813     1.4934     2.4337 
   H  21    3.5882     1.8396     2.2900     3.5191     4.4964     5.0547 
   H  22    5.1107     3.1407     2.6199     4.8707     5.7846     6.4711 
   H  23    4.9130     2.8292     1.7732     4.4726     5.2920     6.0895 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   C   9    4.0554     1.7320     0.0000 
   C  10    4.7031     2.6458     1.0000     0.0000 
   C  11    5.6742     3.4641     1.7320     0.9999     0.0000 
   H  12    1.8210     0.9064     2.2406     2.9635     3.9012     0.0000 
   H  13    2.1990     1.5351     3.2322     4.1757     4.9535     1.7041 
   H  14    2.0014     2.2973     4.0224     4.9398     5.7516     2.2303 
   H  15    1.6116     2.8881     4.6110     5.4631     6.3388     2.5595 
   H  16    1.1202     3.1853     4.8339     5.5925     6.5258     2.6294 
   H  17    0.6200     3.1853     4.6754     5.3161     6.2905     2.4397 
   H  18    0.6200     2.8881     4.1747     4.7095     5.7021     2.0264 
   H  19    3.2016     0.6200     1.4156     2.4060     3.1022     1.5091 
   H  20    2.6729     0.6200     2.1829     3.1512     3.8917     1.3137 
   H  21    4.5839     2.8291     1.4158     0.6200     1.4158     2.9576 
   H  22    6.1104     4.0129     2.2900     1.4157     0.6199     4.3790 
   H  23    5.8900     3.5191     1.8397     1.4158     0.6201     4.0795 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8298     0.0000 
   H  15    1.6170     0.8704     0.0000 
   H  16    2.2129     1.6169     0.8297     0.0000 
   H  17    2.6163     2.2380     1.6169     0.8704     0.0000 
   H  18    2.7509     2.6163     2.2129     1.6169     0.8297     0.0000 
   H  19    1.8683     2.6874     3.3712     3.7446     3.7937     3.5076 
   H  20    1.0715     1.8936     2.6077     3.0528     3.2222     3.0826 
   H  21    4.3578     5.0736     5.5121     5.5489     5.1808     4.5101 
   H  22    5.5222     6.3090     6.8649     7.0081     6.7204     6.0897 
   H  23    4.9368     5.7558     6.4055     6.6678     6.5099     5.9784 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.7169     3.3946     0.0000 
   H  22    3.6870     4.4690     1.6200     0.0000 
   H  23    3.0690     3.8653     1.9436     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3731991746
   O   2   -0.4589647078
   O   3   -0.2456439453
   C   4    0.0927613925
   C   5   -0.0213167339
   C   6   -0.0269978457
   C   7    0.0482489194
   C   8    0.1188260089
   C   9    0.3314503596
   C  10    0.0154201299
   C  11   -0.0919410849
   H  12    0.0629827096
   H  13    0.0291924016
   H  14    0.0291924016
   H  15    0.0288130781
   H  16    0.0288130781
   H  17    0.0559790096
   H  18    0.0559790096
   H  19    0.0723656668
   H  20    0.0723656668
   H  21    0.0682829238
   H  22    0.0536953682
   H  23    0.0536953682


BOND ANGLES
   4    1    7   C3   O3   C3    108.007
   8    2    9   C3   O3   C2    119.998
   1    4    5   O3   C3   C3    107.998
   1    4    8   O3   C3   C3    126.005
   1    4   12   O3   C3   HC     63.005
   5    4    8   C3   C3   C3    125.997
   5    4   12   C3   C3   HC    171.004
   8    4   12   C3   C3   HC     63.000
   4    5    6   C3   C3   C3    107.998
   4    5   13   C3   C3   HC     84.000
   4    5   14   C3   C3   HC    168.001
   6    5   13   C3   C3   HC    168.001
   6    5   14   C3   C3   HC     84.001
  13    5   14   HC   C3   HC     84.001
   5    6    7   C3   C3   C3    107.998
   5    6   15   C3   C3   HC     84.001
   5    6   16   C3   C3   HC    167.999
   7    6   15   C3   C3   HC    168.001
   7    6   16   C3   C3   HC     84.002
  15    6   16   HC   C3   HC     83.999
   1    7    6   O3   C3   C3    107.998
   1    7   17   O3   C3   HC    168.005
   1    7   18   O3   C3   HC     84.005
   6    7   17   C3   C3   HC     83.996
   6    7   18   C3   C3   HC    167.997
  17    7   18   HC   C3   HC     84.000
   2    8    4   O3   C3   C3    119.998
   2    8   19   O3   C3   HC     80.006
   2    8   20   O3   C3   HC    159.999
   4    8   19   C3   C3   HC    159.996
   4    8   20   C3   C3   HC     80.002
  19    8   20   HC   C3   HC     79.993
   2    9    3   O3   C2   O2    120.001
   2    9   10   O3   C2   C2    119.997
   3    9   10   O2   C2   C2    120.002
   9   10   11   C2   C2   C2    119.999
   9   10   21   C2   C2   HC    119.994
  11   10   21   C2   C2   HC    120.007
  10   11   22   C2   C2   HC    120.001
  10   11   23   C2   C2   HC    120.000
  22   11   23   HC   C2   HC    119.999


TORSION ANGLES
   7    1    4    5      0.026
   7    1    4    8    179.974
   7    1    4   12    179.974
   4    1    7    6      0.026
   4    1    7   17    179.974
   4    1    7   18    179.974
   9    2    8    4    179.974
   9    2    8   19      0.026
   9    2    8   20      0.026
   8    2    9    3      0.026
   8    2    9   10    179.974
   1    4    5    6      0.026
   1    4    5   13    179.974
   1    4    5   14    179.974
   8    4    5    6    179.974
   8    4    5   13      0.026
   8    4    5   14      0.026
  12    4    5    6      0.026
  12    4    5   13    179.974
  12    4    5   14    179.974
   1    4    8    2      0.026
   1    4    8   19    179.974
   1    4    8   20    179.974
   5    4    8    2    179.974
   5    4    8   19      0.026
   5    4    8   20      0.026
  12    4    8    2      0.026
  12    4    8   19    179.974
  12    4    8   20    179.974
   4    5    6    7      0.026
   4    5    6   15    179.974
   4    5    6   16    179.974
  13    5    6    7    179.974
  13    5    6   15      0.026
  13    5    6   16      0.026
  14    5    6    7    179.974
  14    5    6   15      0.026
  14    5    6   16      0.026
   5    6    7    1      0.026
   5    6    7   17    179.974
   5    6    7   18    179.974
  15    6    7    1    179.974
  15    6    7   17      0.026
  15    6    7   18      0.026
  16    6    7    1    179.974
  16    6    7   17      0.026
  16    6    7   18      0.026
   2    9   10   11    179.974
   2    9   10   21      0.026
   3    9   10   11      0.026
   3    9   10   21    179.974
   9   10   11   22    179.974
   9   10   11   23      0.026
  21   10   11   22      0.026
  21   10   11   23    179.974


CHIRAL ATOMS
  21   10   11   23    179.974