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Products Information


ID: 1701407883
Supplier:Focus Synthesis LLC.

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SMILES:C12(OCCCCO1)CCC(CC2)O	
FORMULA: C10H18O3
MASS: 186.2481
EXACT MASS: 186.1255944
INTERATOMIC DISTANCES

              C   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.8219     0.0000 
   O   3    0.8338     1.4968     0.0000 
   C   4    0.8298     1.6426     0.8646     0.0000 
   C   5    0.8103     0.6667     1.6438     1.4189     0.0000 
   C   6    1.6430     2.0514     2.2074     1.4232     1.4196     0.0000 
   C   7    1.4209     1.4833     2.1960     1.6481     0.8203     0.8263 
   C   8    1.4291     2.1144     1.6839     0.8194     1.6435     0.8287 
   O   9    2.4710     2.8330     3.0054     2.1804     2.1767     0.8281 
   C  10    1.4843     0.8277     1.8635     2.2983     1.4845     2.8787 
   C  11    1.4842     1.8548     0.8214     1.6838     2.2302     3.0116 
   C  12    1.8466     1.8505     1.4859     2.3181     2.4104     3.4858 
   C  13    1.8526     1.4894     1.8631     2.5472     2.1454     3.4407 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4354     0.0000 
   O   9    1.4307     1.4347     0.0000 
   C  10    2.2858     2.8858     3.6588     0.0000 
   C  11    2.9050     2.5028     3.8192     1.8549     0.0000 
   C  12    3.1926     3.1208     4.3132     1.4822     0.8257     0.0000 
   C  13    2.9657     3.2696     4.2560     0.8239     1.4914     0.8250 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1871052745
   O   2   -0.3343161094
   O   3   -0.3343161094
   C   4    0.0588224724
   C   5    0.0588224724
   C   6    0.1523471208
   C   7    0.0378832021
   C   8    0.0378832021
   O   9   -0.2231456791
   C  10    0.1447178530
   C  11    0.1447178530
   C  12    0.0347392238
   C  13    0.0347392238


BOND ANGLES
   2    1    3   O3   C3   O3    129.383
   2    1    4   O3   C3   C3    167.994
   2    1    5   O3   C3   C3     48.207
   3    1    4   O3   C3   C3     62.623
   3    1    5   O3   C3   C3    177.590
   4    1    5   C3   C3   C3    119.787
   1    2   10   C3   O3   C3    128.257
   1    3   11   C3   O3   C3    127.444
   1    4    8   C3   C3   C3    120.118
   1    5    7   C3   C3   C3    121.247
   7    6    9   C3   C3   O3    119.728
   7    6    8   C3   C3   C3    120.290
   8    6    9   C3   C3   O3    119.982
   5    7    6   C3   C3   C3    119.124
   4    8    6   C3   C3   C3    119.435
   2   10   13   O3   C3   C3    128.775
   3   11   12   O3   C3   C3    128.868
  11   12   13   C3   C3   C3    129.246
  10   13   12   C3   C3   C3    128.027


TORSION ANGLES
  10    2    1    3      0.026
  10    2    1    4    179.974
  10    2    1    5    179.974
  11    3    1    2      0.026
  11    3    1    4    179.974
  11    3    1    5      0.026
   8    4    1    2      0.026
   8    4    1    3    179.974
   8    4    1    5      0.026
   7    5    1    2    179.974
   7    5    1    3    179.974
   7    5    1    4      0.026
   9    6    7    5    179.974
   8    6    7    5      0.026
   6    7    5    1      0.026
   6    8    4    1      0.026
  13   10    2    1      0.026
  12   11    3    1      0.026
  13   12   11    3      0.026
  12   13   10    2      0.026
   4    8    6    7      0.026
   4    8    6    9    179.974
  10   13   12   11      0.026