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3,7-Dimethyl-6-octen-3-ol
3,7-Dimethyl-6-octen-3-ol ID: API-45474
CAS:2270-57-7
Supplier:APIchem

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SMILES:OC(CCC=C(C)C)(CC)C	ChemMol.com
FORMULA: C10H20O
MASS: 156.2652
EXACT MASS: 156.1514153
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    1.4142     1.0000     1.4142     0.0000 
   C   5    2.6458     1.7320     1.0000     2.3941     0.0000 
   C   6    1.4143     1.0000     1.4142     2.0000     1.5059     0.0000 
   C   7    2.3941     1.7320     1.5059     1.0000     2.4494     2.6457 
   C   8    3.6055     2.6457     1.7320     3.1195     1.0000     2.5035 
   C   9    4.3590     3.4641     2.6458     4.0576     1.7321     3.0880 
   C  10    5.2915     4.3589     3.4641     4.8439     2.6458     4.0664 
   C  11    4.3590     3.6055     3.0000     4.3813     2.0000     2.9671 
   H  12    2.5913     1.5967     0.6199     1.7679     1.0812     1.9933 
   H  13    1.9884     1.0812     0.6199     0.9736     1.5967     1.8412 
   H  14    1.7679     1.5967     1.9934     0.6200     2.9878     2.5913 
   H  15    0.9736     1.0813     1.8413     0.6200     2.7471     1.9884 
   H  16    2.1997     1.4156     1.0813     2.2716     0.6200     0.9207 
   H  17    2.9967     2.1828     1.5967     2.9526     0.6200     1.6767 
   H  18    1.0698     1.1766     1.9038     2.0938     2.1242     0.6201 
   H  19    1.9039     1.6200     1.9038     2.6200     1.6788     0.6201 
   H  20    1.9038     1.1766     1.0698     2.0939     0.8902     0.6199 
   H  21    2.3796     1.5200     0.9790     1.1766     1.8575     2.2883 
   H  22    3.0084     2.2901     1.8543     1.6200     2.6778     3.1408 
   H  23    2.5632     2.1114     2.0847     1.1766     3.0526     3.0874 
   H  24    0.6200     1.4158     2.3716     1.3894     3.1408     2.0195 
   H  25    3.8242     2.8291     1.8396     3.1084     1.4158     2.8889 
   H  26    5.5256     4.6402     3.8121     5.2188     2.9083     4.2223 
   H  27    5.8809     4.9339     4.0130     5.3673     3.2380     4.6776 
   H  28    5.1222     4.1517     3.1995     4.5233     2.5121     4.0015 
   H  29    3.7437     3.0148     2.4825     3.8295     1.4956     2.3479 
   H  30    4.4727     3.8242     3.3533     4.6791     2.3716     3.0585 
   H  31    4.9754     4.2047     3.5505     4.9493     2.5559     3.5866 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.8753     0.0000 
   C   9    3.8730     1.0001     0.0000 
   C  10    4.5020     1.7321     1.0000     0.0000 
   C  11    4.4118     1.7321     1.0000     1.7320     0.0000 
   H  12    1.4738     1.4155     2.4060     3.1022     2.9561     0.0000 
   H  13    0.8898     2.1828     3.1512     3.8917     3.5888     0.7970 
   H  14    1.0813     3.6539     4.6157     5.3599     4.9833     2.2581 
   H  15    1.5967     3.5731     4.4636     5.3052     4.6754     2.2963 
   H  16    2.5786     1.5967     2.1829     3.1512     2.1943     1.4515 
   H  17    3.0676     1.0813     1.4157     2.4060     1.4332     1.6888 
   H  18    2.9082     3.1229     3.6933     4.6777     3.5055     2.5140 
   H  19    3.2380     2.6112     3.0021     4.0016     2.6845     2.4209 
   H  20    2.5121     1.8848     2.4901     3.4584     2.4675     1.5478 
   H  21    0.6200     2.2579     3.2543     3.9036     3.7993     0.8540 
   H  22    0.6201     2.8921     3.8854     4.3921     4.5425     1.6080 
   H  23    0.6201     3.4937     4.4921     5.1055     5.0262     2.0938 
   H  24    2.3796     4.0601     4.8708     5.7745     4.9340     2.9108 
   H  25    2.6691     0.6200     1.4158     1.8397     2.2901     1.3414 
   H  26    4.9659     2.1115     1.1766     0.6201     1.5200     3.5240 
   H  27    4.9536     2.2901     1.6199     0.6200     2.2900     3.6063 
   H  28    4.0798     1.5201     1.1766     0.6200     2.1114     2.7563 
   H  29    3.9437     1.5201     1.1766     2.1114     0.6200     2.5289 
   H  30    4.8204     2.2901     1.6200     2.2901     0.6200     3.4017 
   H  31    4.9136     2.1115     1.1766     1.5200     0.6200     3.4424 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.4713     0.0000 
   H  15    1.5291     0.7970     0.0000 
   H  16    1.6888     2.8905     2.4935     0.0000 
   H  17    2.2063     3.5595     3.2454     0.7970     0.0000 
   H  18    2.2093     2.6146     1.8923     1.5394     2.2780     0.0000 
   H  19    2.4024     3.2096     2.5855     1.0655     1.6140     0.8769 
   H  20    1.6335     2.7134     2.2573     0.3075     1.0966     1.2400 
   H  21    0.4525     1.5201     1.7880     2.0575     2.4775     2.6606 
   H  22    1.3036     1.6310     2.2128     2.9287     3.2930     3.4624 
   H  23    1.4655     0.8924     1.6343     3.1359     3.6675     3.2566 
   H  24    2.2036     1.5162     0.7845     2.7513     3.5450     1.6847 
   H  25    2.1354     3.5759     3.6321     2.0354     1.6621     3.4950 
   H  26    4.2935     5.7640     5.6377     3.3355     2.5475     4.8138 
   H  27    4.4026     5.8597     5.8520     3.7599     3.0232     5.2909 
   H  28    3.5531     5.0003     5.0274     3.0828     2.4200     4.6214 
   H  29    3.0901     4.4400     4.0913     1.5992     0.8859     2.8865 
   H  30    3.9640     5.2940     4.9054     2.4188     1.7577     3.5291 
   H  31    4.1207     5.5428     5.2676     2.8003     2.0229     4.1249 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    2.8382     2.0403     0.0000 
   H  22    3.7059     2.9171     0.8769     0.0000 
   H  23    3.6990     3.0376     1.2400     0.8769     0.0000 
   H  24    2.5236     2.4672     2.5223     2.9968     2.3941     0.0000 
   H  25    3.0923     2.2905     2.0831     2.5603     3.2678     4.2100 
   H  26    4.0664     3.6404     4.3549     4.9059     5.5789     6.0450 
   H  27    4.6213     4.0664     4.3731     4.7849     5.5427     6.3492 
   H  28    4.0321     3.3819     3.5044     3.9093     4.6666     5.5602 
   H  29    2.0736     1.8609     3.3450     4.1362     4.5481     4.3237 
   H  30    2.6630     2.6501     4.2216     5.0073     5.4239     5.0728 
   H  31    3.2988     3.0794     4.2952     4.9930     5.5325     5.5466 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.3471     0.0000 
   H  27    2.2901     0.8769     0.0000 
   H  28    1.4245     1.2400     0.8768     0.0000 
   H  29    2.1342     2.0379     2.7144     2.3520     0.0000 
   H  30    2.8736     1.9720     2.8059     2.7145     0.8768     0.0000 
   H  31    2.5890     1.1120     1.9721     2.0379     1.2400     0.8768 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   O   1   -0.3888456937
   C   2    0.0633645339
   C   3   -0.0208329650
   C   4   -0.0270967855
   C   5   -0.0319381450
   C   6   -0.0360791398
   C   7   -0.0626854127
   C   8   -0.0851953089
   C   9   -0.0796159132
   C  10   -0.0440495336
   C  11   -0.0440495336
   H  12    0.0295694831
   H  13    0.0295694831
   H  14    0.0290069722
   H  15    0.0290069722
   H  16    0.0308290274
   H  17    0.0308290274
   H  18    0.0257207855
   H  19    0.0257207855
   H  20    0.0257207855
   H  21    0.0230653482
   H  22    0.0230653482
   H  23    0.0230653482
   H  24    0.2101466441
   H  25    0.0571463144
   H  26    0.0274269287
   H  27    0.0274269287
   H  28    0.0274269287
   H  29    0.0274269287
   H  30    0.0274269287
   H  31    0.0274269287


BOND ANGLES
   2    1   24   C3   O3   HO    120.000
   1    2    3   O3   C3   C3    179.974
   1    2    4   O3   C3   C3     89.997
   1    2    6   O3   C3   C3     90.003
   3    2    4   C3   C3   C3     90.000
   3    2    6   C3   C3   C3     90.000
   4    2    6   C3   C3   C3    179.974
   2    3    5   C3   C3   C3    119.999
   2    3   12   C3   C3   HC    160.002
   2    3   13   C3   C3   HC     80.000
   5    3   12   C3   C3   HC     80.000
   5    3   13   C3   C3   HC    160.002
  12    3   13   HC   C3   HC     80.002
   2    4    7   C3   C3   C3    119.999
   2    4   14   C3   C3   HC    159.996
   2    4   15   C3   C3   HC     80.006
   7    4   14   C3   C3   HC     80.006
   7    4   15   C3   C3   HC    159.996
  14    4   15   HC   C3   HC     79.990
   3    5    8   C3   C3   C2    119.999
   3    5   16   C3   C3   HC     80.006
   3    5   17   C3   C3   HC    159.996
   8    5   16   C2   C3   HC    159.996
   8    5   17   C2   C3   HC     80.006
  16    5   17   HC   C3   HC     79.990
   2    6   18   C3   C3   HC     89.996
   2    6   19   C3   C3   HC    179.974
   2    6   20   C3   C3   HC     90.007
  18    6   19   HC   C3   HC     90.000
  18    6   20   HC   C3   HC    179.974
  19    6   20   HC   C3   HC     89.997
   4    7   21   C3   C3   HC     89.999
   4    7   22   C3   C3   HC    179.974
   4    7   23   C3   C3   HC     89.996
  21    7   22   HC   C3   HC     90.005
  21    7   23   HC   C3   HC    179.974
  22    7   23   HC   C3   HC     90.000
   5    8    9   C3   C2   C2    120.001
   5    8   25   C3   C2   HC    120.001
   9    8   25   C2   C2   HC    119.998
   8    9   10   C2   C2   C3    120.001
   8    9   11   C2   C2   C3    119.998
  10    9   11   C3   C2   C3    120.001
   9   10   26   C2   C3   HC     89.996
   9   10   27   C2   C3   HC    179.974
   9   10   28   C2   C3   HC     89.999
  26   10   27   HC   C3   HC     90.005
  26   10   28   HC   C3   HC    179.974
  27   10   28   HC   C3   HC     90.000
   9   11   29   C2   C3   HC     90.000
   9   11   30   C2   C3   HC    179.974
   9   11   31   C2   C3   HC     90.000
  29   11   30   HC   C3   HC     90.000
  29   11   31   HC   C3   HC    179.974
  30   11   31   HC   C3   HC     90.000


TORSION ANGLES
  24    1    2    3      0.026
  24    1    2    4      0.026
  24    1    2    6    179.974
   1    2    3    5    179.974
   1    2    3   12      0.026
   1    2    3   13      0.026
   4    2    3    5    179.974
   4    2    3   12      0.026
   4    2    3   13      0.026
   6    2    3    5      0.026
   6    2    3   12    179.974
   6    2    3   13    179.974
   1    2    4    7    179.974
   1    2    4   14      0.026
   1    2    4   15      0.026
   3    2    4    7      0.026
   3    2    4   14    179.974
   3    2    4   15    179.974
   6    2    4    7    180.000
   6    2    4   14    180.000
   6    2    4   15    180.000
   1    2    6   18      0.026
   1    2    6   19      0.026
   1    2    6   20    179.974
   3    2    6   18    179.974
   3    2    6   19    179.974
   3    2    6   20      0.026
   4    2    6   18    180.000
   4    2    6   19    180.000
   4    2    6   20    180.000
   2    3    5    8    179.974
   2    3    5   16      0.026
   2    3    5   17      0.026
  12    3    5    8      0.026
  12    3    5   16    179.974
  12    3    5   17    179.974
  13    3    5    8      0.026
  13    3    5   16    179.974
  13    3    5   17    179.974
   2    4    7   21      0.026
   2    4    7   22    179.974
   2    4    7   23    179.974
  14    4    7   21    179.974
  14    4    7   22      0.026
  14    4    7   23      0.026
  15    4    7   21    179.974
  15    4    7   22      0.026
  15    4    7   23      0.026
   3    5    8    9    179.974
   3    5    8   25      0.026
  16    5    8    9      0.026
  16    5    8   25    179.974
  17    5    8    9      0.026
  17    5    8   25    179.974
   5    8    9   10    179.974
   5    8    9   11      0.026
  25    8    9   10      0.026
  25    8    9   11    179.974
   8    9   10   26    179.974
   8    9   10   27      0.026
   8    9   10   28      0.026
  11    9   10   26      0.026
  11    9   10   27    179.974
  11    9   10   28    179.974
   8    9   11   29      0.026
   8    9   11   30    180.000
   8    9   11   31    179.974
  10    9   11   29    179.974
  10    9   11   30    180.000
  10    9   11   31      0.026


CHIRAL ATOMS
  10    9   11   31      0.026