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Ethyl 3-hydroxyhexanoate
Ethyl 3-hydroxyhexanoate ID: API-45514
CAS:2305-25-1
Supplier:APIchem

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SMILES:OC(CCC)CC(=O)OCC	ChemMol.com
FORMULA: C8H16O3
MASS: 160.2108
EXACT MASS: 160.1099444
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7320     1.7321     0.0000 
   C   4    1.0000     2.6458     2.0000     0.0000 
   C   5    1.7321     3.4642     3.0000     1.0001     0.0000 
   C   6    2.0000     4.3590     3.6055     1.7321     1.0000     0.0000 
   C   7    1.7320     1.7321     1.7320     1.0000     1.7321     2.6458 
   C   8    3.0000     5.1962     4.5826     2.6458     1.7320     1.0000 
   C   9    2.0000     1.0001     1.0000     1.7320     2.6458     3.4641 
   C  10    3.6055     1.0000     2.0000     3.4641     4.3590     5.1962 
   C  11    4.5826     1.7320     3.0000     4.3589     5.1962     6.0828 
   H  12    0.8743     2.2146     1.3800     0.6200     1.6200     2.2901 
   H  13    2.0296     3.1022     2.9561     1.0813     0.6201     1.5968 
   H  14    2.3452     3.8918     3.5889     1.5968     0.6200     1.0813 
   H  15    2.3451     1.4157     2.0296     1.5967     2.1829     3.1512 
   H  16    2.0296     2.1829     2.3451     1.0813     1.4157     2.4060 
   H  17    2.1944     4.8282     3.8981     2.1829     1.5967     0.6199 
   H  18    1.4332     4.0507     3.1101     1.4155     1.0812     0.6200 
   H  19    3.0634     4.9156     4.5067     2.5121     1.5200     1.1766 
   H  20    3.6200     5.7415     5.1927     3.2380     2.2900     1.6199 
   H  21    3.0634     5.5323     4.7390     2.9083     2.1114     1.1766 
   H  22    0.6201     3.6201     2.2901     1.4158     1.8397     1.7732 
   H  23    3.1101     1.0812     1.4332     3.1021     4.0507     4.8210 
   H  24    3.8981     1.5967     2.1944     3.8917     4.8282     5.6148 
   H  25    4.7390     2.1114     3.0634     4.6402     5.5323     6.3723 
   H  26    5.1927     2.2900     3.6200     4.9339     5.7415     6.6486 
   H  27    4.5067     1.5200     3.0634     4.1517     4.9156     5.8449 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    1.0000     4.3589     0.0000 
   C  10    2.6458     6.0828     1.7321     0.0000 
   C  11    3.4641     6.9282     2.6458     1.0000     0.0000 
   H  12    0.8743     3.2380     1.2347     2.9436     3.8787     0.0000 
   H  13    1.4156     2.1829     2.4059     4.0507     4.8211     1.6310 
   H  14    2.1829     1.4156     3.1512     4.8282     5.6148     2.2128 
   H  15    0.6200     3.8917     1.0813     2.4060     3.1022     1.4767 
   H  16    0.6200     3.1022     1.5967     3.1512     3.8917     1.2869 
   H  17    3.1512     1.0812     3.8917     5.6148     6.5338     2.6726 
   H  18    2.4059     1.5968     3.1021     4.8210     5.7469     1.8777 
   H  19    3.1995     0.6200     4.1517     5.8449     6.6399     3.1297 
   H  20    4.0130     0.6200     4.9339     6.6486     7.4715     3.8389 
   H  21    3.8121     0.6200     4.6402     6.3723     7.2581     3.4558 
   H  22    2.2901     2.7430     2.6200     4.2101     5.1928     1.4674 
   H  23    2.4059     5.7469     1.4155     0.6200     1.5968     2.5340 
   H  24    3.1512     6.5338     2.1829     0.6199     1.0812     3.3298 
   H  25    3.8121     7.2581     2.9083     1.1766     0.6200     4.1123 
   H  26    4.0130     7.4715     3.2380     1.6199     0.6200     4.4726 
   H  27    3.1995     6.6399     2.5121     1.1766     0.6200     3.7345 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.7320     2.5291     0.0000 
   H  16    0.9350     1.7321     0.7970     0.0000 
   H  17    2.2064     1.6888     3.6917     2.9753     0.0000 
   H  18    1.6888     1.4515     2.9752     2.3121     0.7971     0.0000 
   H  19    1.8217     1.0254     3.5531     2.7563     1.5200     1.7880 
   H  20    2.6726     1.8777     4.4026     3.6063     1.6309     2.2128 
   H  21    2.6421     1.9300     4.2935     3.5240     0.8924     1.6344 
   H  22    2.2861     2.3980     2.9097     2.4960     1.7992     1.1540 
   H  23    3.8189     4.5664     2.3121     2.9752     5.1961     4.3990 
   H  24    4.5664     5.3283     2.9753     3.6917     5.9932     5.1961 
   H  25    5.2069     5.9908     3.5240     4.2935     6.7849     5.9896 
   H  26    5.3371     6.1338     3.6063     4.4026     7.1146     6.3322 
   H  27    4.4880     5.2851     2.7563     3.5531     6.3338     5.5630 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    2.9282     3.3532     2.6913     0.0000 
   H  23    5.5630     6.3322     5.9896     3.6980     0.0000 
   H  24    6.3338     7.1146     6.7849     4.4782     0.7971     0.0000 
   H  25    7.0109     7.8211     7.5482     5.3313     1.6344     0.8924 
   H  26    7.1587     8.0020     7.8211     5.8050     2.2128     1.6309 
   H  27    6.3082     7.1587     7.0109     5.1259     1.7880     1.5200 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3912473877
   O   2   -0.4648483572
   O   3   -0.2507578063
   C   4    0.0652883239
   C   5   -0.0265822547
   C   6   -0.0535650875
   C   7    0.0708572788
   C   8   -0.0651961732
   C   9    0.3095524267
   C  10    0.0896485895
   C  11   -0.0305884478
   H  12    0.0598415391
   H  13    0.0290063500
   H  14    0.0290063500
   H  15    0.0402981802
   H  16    0.0402981802
   H  17    0.0263440263
   H  18    0.0263440263
   H  19    0.0229785171
   H  20    0.0229785171
   H  21    0.0229785171
   H  22    0.2097927407
   H  23    0.0694455364
   H  24    0.0694455364
   H  25    0.0262269595
   H  26    0.0262269595
   H  27    0.0262269595


BOND ANGLES
   4    1   22   C3   O3   HO    119.997
   9    2   10   C2   O3   C3    120.001
   1    4    5   O3   C3   C3    119.998
   1    4    7   O3   C3   C3    120.001
   1    4   12   O3   C3   HC     59.998
   5    4    7   C3   C3   C3    120.001
   5    4   12   C3   C3   HC    179.974
   7    4   12   C3   C3   HC     60.002
   4    5    6   C3   C3   C3    120.001
   4    5   13   C3   C3   HC     79.996
   4    5   14   C3   C3   HC    159.993
   6    5   13   C3   C3   HC    160.003
   6    5   14   C3   C3   HC     80.006
  13    5   14   HC   C3   HC     79.997
   5    6    8   C3   C3   C3    119.999
   5    6   17   C3   C3   HC    160.002
   5    6   18   C3   C3   HC     79.993
   8    6   17   C3   C3   HC     80.000
   8    6   18   C3   C3   HC    160.009
  17    6   18   HC   C3   HC     80.009
   4    7    9   C3   C3   C2    119.999
   4    7   15   C3   C3   HC    159.996
   4    7   16   C3   C3   HC     80.006
   9    7   15   C2   C3   HC     80.006
   9    7   16   C2   C3   HC    159.996
  15    7   16   HC   C3   HC     79.990
   6    8   19   C3   C3   HC     89.999
   6    8   20   C3   C3   HC    179.974
   6    8   21   C3   C3   HC     90.001
  19    8   20   HC   C3   HC     90.000
  19    8   21   HC   C3   HC    179.974
  20    8   21   HC   C3   HC     90.000
   2    9    3   O3   C2   O2    119.998
   2    9    7   O3   C2   C3    120.001
   3    9    7   O2   C2   C3    120.001
   2   10   11   O3   C3   C3    119.999
   2   10   23   O3   C3   HC     79.993
   2   10   24   O3   C3   HC    160.002
  11   10   23   C3   C3   HC    160.009
  11   10   24   C3   C3   HC     80.000
  23   10   24   HC   C3   HC     80.009
  10   11   25   C3   C3   HC     90.001
  10   11   26   C3   C3   HC    179.974
  10   11   27   C3   C3   HC     89.999
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.000


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


CHIRAL ATOMS
  24   10   11   27    179.974