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3,7-dimethylocta-1,6-dien-3-ol
3,7-dimethylocta-1,6-dien-3-ol ID: AN-15757
CAS:78-70-6
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(CCC=C(C)C)(C)C=C	6549
FORMULA: C10H18O
MASS: 154.2493
EXACT MASS: 154.1357652
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.0001     0.0000 
   C   3    2.0000     1.0000     0.0000 
   C   4    2.6458     1.7320     1.0000     0.0000 
   C   5    1.4143     1.0000     1.4142     1.5059     0.0000 
   C   6    1.4142     1.0000     1.4142     2.3941     2.0000     0.0000 
   C   7    3.6055     2.6457     1.7320     1.0000     2.5035     3.1195 
   C   8    4.3590     3.4641     2.6458     1.7321     3.0880     4.0576 
   C   9    5.2915     4.3589     3.4641     2.6458     4.0664     4.8439 
   C  10    4.3590     3.6055     3.0000     2.0000     2.9671     4.3813 
   C  11    2.3941     1.7320     1.5059     2.4494     2.6457     1.0000 
   H  12    2.5913     1.5967     0.6199     1.0812     1.9933     1.7679 
   H  13    1.9884     1.0812     0.6199     1.5967     1.8412     0.9736 
   H  14    2.1997     1.4156     1.0813     0.6200     0.9207     2.2716 
   H  15    2.9967     2.1828     1.5967     0.6200     1.6767     2.9526 
   H  16    1.0698     1.1766     1.9038     2.1242     0.6201     2.0938 
   H  17    1.9039     1.6200     1.9038     1.6788     0.6201     2.6200 
   H  18    1.9038     1.1766     1.0698     0.8902     0.6199     2.0939 
   H  19    1.3894     1.4158     2.0194     2.9806     2.3715     0.6200 
   H  20    3.8242     2.8291     1.8396     1.4158     2.8889     3.1084 
   H  21    0.6200     1.4158     2.3716     3.1408     2.0195     1.3894 
   H  22    3.7437     3.0148     2.4825     1.4956     2.3479     3.8295 
   H  23    4.4727     3.8242     3.3533     2.3716     3.0585     4.6791 
   H  24    4.9754     4.2047     3.5505     2.5559     3.5866     4.9493 
   H  25    5.5256     4.6402     3.8121     2.9083     4.2223     5.2188 
   H  26    5.8809     4.9339     4.0130     3.2380     4.6776     5.3673 
   H  27    5.1222     4.1517     3.1995     2.5121     4.0015     4.5233 
   H  28    2.6815     1.8396     1.2563     2.0582     2.6008     1.4158 
   H  29    2.8243     2.2901     2.1242     3.0526     3.2380     1.4158 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7321     1.0000     0.0000 
   C  10    1.7321     1.0000     1.7320     0.0000 
   C  11    2.8753     3.8730     4.5020     4.4118     0.0000 
   H  12    1.4155     2.4060     3.1022     2.9561     1.4738     0.0000 
   H  13    2.1828     3.1512     3.8917     3.5888     0.8898     0.7970 
   H  14    1.5967     2.1829     3.1512     2.1943     2.5786     1.4515 
   H  15    1.0813     1.4157     2.4060     1.4332     3.0676     1.6888 
   H  16    3.1229     3.6933     4.6777     3.5055     2.9082     2.5140 
   H  17    2.6112     3.0021     4.0016     2.6845     3.2380     2.4209 
   H  18    1.8848     2.4901     3.4584     2.4675     2.5121     1.5478 
   H  19    3.7360     4.6652     5.4624     4.9493     1.4158     2.3870 
   H  20    0.6200     1.4158     1.8397     2.2901     2.6691     1.3414 
   H  21    4.0601     4.8708     5.7745     4.9340     2.3796     2.9108 
   H  22    1.5201     1.1766     2.1114     0.6200     3.9437     2.5289 
   H  23    2.2901     1.6200     2.2901     0.6200     4.8204     3.4017 
   H  24    2.1115     1.1766     1.5200     0.6200     4.9136     3.4424 
   H  25    2.1115     1.1766     0.6201     1.5200     4.9659     3.5240 
   H  26    2.2901     1.6199     0.6200     2.2900     4.9536     3.6063 
   H  27    1.5201     1.1766     0.6200     2.1114     4.0798     2.7563 
   H  28    2.3303     3.3300     3.9093     3.9437     0.6200     0.9943 
   H  29    3.4038     4.4037     4.9659     4.9930     0.6201     2.0381 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6888     0.0000 
   H  15    2.2063     0.7970     0.0000 
   H  16    2.2093     1.5394     2.2780     0.0000 
   H  17    2.4024     1.0655     1.6140     0.8769     0.0000 
   H  18    1.6335     0.3075     1.0966     1.2400     0.8768     0.0000 
   H  19    1.5912     2.7961     3.5163     2.3114     2.9788     2.5835 
   H  20    2.1354     2.0354     1.6621     3.4950     3.0923     2.2905 
   H  21    2.2036     2.7513     3.5450     1.6847     2.5236     2.4672 
   H  22    3.0901     1.5992     0.8859     2.8865     2.0736     1.8609 
   H  23    3.9640     2.4188     1.7577     3.5291     2.6630     2.6501 
   H  24    4.1207     2.8003     2.0229     4.1249     3.2988     3.0794 
   H  25    4.2935     3.3355     2.5475     4.8138     4.0664     3.6404 
   H  26    4.4026     3.7599     3.0232     5.2909     4.6213     4.0664 
   H  27    3.5531     3.0828     2.4200     4.6214     4.0321     3.3819 
   H  28    0.7723     2.3195     2.6744     2.9813     3.1408     2.3258 
   H  29    1.5097     3.1985     3.6723     3.4558     3.8390     3.1297 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.7267     0.0000 
   H  21    1.0933     4.2100     0.0000 
   H  22    4.3813     2.1342     4.3237     0.0000 
   H  23    5.2148     2.8736     5.0728     0.8768     0.0000 
   H  24    5.5285     2.5890     5.5466     1.2400     0.8768     0.0000 
   H  25    5.8305     2.3471     6.0450     2.0379     1.9720     1.1120 
   H  26    5.9873     2.2901     6.3492     2.7144     2.8059     1.9721 
   H  27    5.1429     1.4245     5.5602     2.3520     2.7145     2.0379 
   H  28    1.9436     2.0705     2.7905     3.5228     4.3960     4.4118 
   H  29    1.6200     3.1268     2.6910     4.5425     5.4192     5.4767 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    4.3921     4.3459     3.4704     0.0000 
   H  29    5.4609     5.3787     4.5020     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3848184882
   C   2    0.0813899765
   C   3   -0.0172166072
   C   4   -0.0316377767
   C   5   -0.0324438045
   C   6   -0.0602233123
   C   7   -0.0851850991
   C   8   -0.0796157843
   C   9   -0.0440495330
   C  10   -0.0440495330
   C  11   -0.0999659353
   H  12    0.0298873633
   H  13    0.0298873633
   H  14    0.0308390262
   H  15    0.0308390262
   H  16    0.0260371886
   H  17    0.0260371886
   H  18    0.0260371886
   H  19    0.0594401132
   H  20    0.0571464419
   H  21    0.2105794714
   H  22    0.0274269287
   H  23    0.0274269287
   H  24    0.0274269287
   H  25    0.0274269287
   H  26    0.0274269287
   H  27    0.0274269287
   H  28    0.0532619768
   H  29    0.0532619768


BOND ANGLES
   2    1   21   C3   O3   HO    120.000
   1    2    3   O3   C3   C3    179.974
   1    2    5   O3   C3   C3     90.003
   1    2    6   O3   C3   C2     89.997
   3    2    5   C3   C3   C3     90.000
   3    2    6   C3   C3   C2     90.000
   5    2    6   C3   C3   C2    179.974
   2    3    4   C3   C3   C3    119.999
   2    3   12   C3   C3   HC    160.002
   2    3   13   C3   C3   HC     80.000
   4    3   12   C3   C3   HC     80.000
   4    3   13   C3   C3   HC    160.002
  12    3   13   HC   C3   HC     80.002
   3    4    7   C3   C3   C2    119.999
   3    4   14   C3   C3   HC     80.006
   3    4   15   C3   C3   HC    159.996
   7    4   14   C2   C3   HC    159.996
   7    4   15   C2   C3   HC     80.006
  14    4   15   HC   C3   HC     79.990
   2    5   16   C3   C3   HC     89.996
   2    5   17   C3   C3   HC    179.974
   2    5   18   C3   C3   HC     90.007
  16    5   17   HC   C3   HC     90.000
  16    5   18   HC   C3   HC    179.974
  17    5   18   HC   C3   HC     89.997
   2    6   11   C3   C2   C2    119.999
   2    6   19   C3   C2   HC    120.001
  11    6   19   C2   C2   HC    120.001
   4    7    8   C3   C2   C2    120.001
   4    7   20   C3   C2   HC    120.001
   8    7   20   C2   C2   HC    119.998
   7    8    9   C2   C2   C3    120.001
   7    8   10   C2   C2   C3    119.998
   9    8   10   C3   C2   C3    120.001
   8    9   25   C2   C3   HC     89.996
   8    9   26   C2   C3   HC    179.974
   8    9   27   C2   C3   HC     89.999
  25    9   26   HC   C3   HC     90.005
  25    9   27   HC   C3   HC    179.974
  26    9   27   HC   C3   HC     90.000
   8   10   22   C2   C3   HC     90.000
   8   10   23   C2   C3   HC    179.974
   8   10   24   C2   C3   HC     90.000
  22   10   23   HC   C3   HC     90.000
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     90.000
   6   11   28   C2   C2   HC    120.001
   6   11   29   C2   C2   HC    120.002
  28   11   29   HC   C2   HC    119.997


TORSION ANGLES
  21    1    2    3      0.026
  21    1    2    5    179.974
  21    1    2    6      0.026
   1    2    3    4    179.974
   1    2    3   12      0.026
   1    2    3   13      0.026
   5    2    3    4      0.026
   5    2    3   12    179.974
   5    2    3   13    179.974
   6    2    3    4    179.974
   6    2    3   12      0.026
   6    2    3   13      0.026
   1    2    5   16      0.026
   1    2    5   17      0.026
   1    2    5   18    179.974
   3    2    5   16    179.974
   3    2    5   17    179.974
   3    2    5   18      0.026
   6    2    5   16    180.000
   6    2    5   17    180.000
   6    2    5   18    180.000
   1    2    6   11    179.974
   1    2    6   19      0.026
   3    2    6   11      0.026
   3    2    6   19    179.974
   5    2    6   11    180.000
   5    2    6   19    180.000
   2    3    4    7    179.974
   2    3    4   14      0.026
   2    3    4   15      0.026
  12    3    4    7      0.026
  12    3    4   14    179.974
  12    3    4   15    179.974
  13    3    4    7      0.026
  13    3    4   14    179.974
  13    3    4   15    179.974
   3    4    7    8    179.974
   3    4    7   20      0.026
  14    4    7    8      0.026
  14    4    7   20    179.974
  15    4    7    8      0.026
  15    4    7   20    179.974
   2    6   11   28      0.026
   2    6   11   29    179.974
  19    6   11   28    179.974
  19    6   11   29      0.026
   4    7    8    9    179.974
   4    7    8   10      0.026
  20    7    8    9      0.026
  20    7    8   10    179.974
   7    8    9   25    179.974
   7    8    9   26      0.026
   7    8    9   27      0.026
  10    8    9   25      0.026
  10    8    9   26    179.974
  10    8    9   27    179.974
   7    8   10   22      0.026
   7    8   10   23    180.000
   7    8   10   24    179.974
   9    8   10   22    179.974
   9    8   10   23    180.000
   9    8   10   24      0.026


CHIRAL ATOMS
   9    8   10   24      0.026