Sign In Join Free

Products Information

3,7-dimethyloctan-3-ol
3,7-dimethyloctan-3-ol ID: AN-17337
CAS:78-69-3
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:OC(CCCC(C)C)(CC)C	6548
FORMULA: C10H22O
MASS: 158.2811
EXACT MASS: 158.1670653
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    3.6055     2.6457     1.7320     1.0000     0.0000 
   C   6    4.3590     3.4641     2.6458     1.7321     1.0001     0.0000 
   C   7    1.4142     1.0000     1.4142     2.3941     3.1195     4.0576 
   C   8    1.4143     1.0000     1.4142     1.5059     2.5035     3.0880 
   C   9    5.2915     4.3589     3.4641     2.6458     1.7321     1.0000 
   C  10    4.3590     3.6055     3.0000     2.0000     1.7321     1.0000 
   C  11    2.3941     1.7320     1.5059     2.4494     2.8753     3.8730 
   H  12    2.5913     1.5967     0.6199     1.0812     1.4155     2.4060 
   H  13    1.9884     1.0812     0.6199     1.5967     2.1828     3.1512 
   H  14    2.1997     1.4156     1.0813     0.6200     1.5967     2.1829 
   H  15    2.9967     2.1828     1.5967     0.6200     1.0813     1.4157 
   H  16    4.1347     3.1512     2.1829     1.5968     0.6200     1.0812 
   H  17    3.4019     2.4059     1.4155     1.0812     0.6199     1.5968 
   H  18    3.7980     2.9435     2.2146     1.2347     0.8743     0.6201 
   H  19    1.7679     1.5967     1.9934     2.9878     3.6539     4.6157 
   H  20    0.9736     1.0813     1.8413     2.7471     3.5731     4.4636 
   H  21    1.0698     1.1766     1.9038     2.1242     3.1229     3.6933 
   H  22    1.9039     1.6200     1.9038     1.6788     2.6112     3.0021 
   H  23    1.9038     1.1766     1.0698     0.8902     1.8848     2.4901 
   H  24    5.5256     4.6402     3.8121     2.9083     2.1115     1.1766 
   H  25    5.8809     4.9339     4.0130     3.2380     2.2901     1.6199 
   H  26    5.1222     4.1517     3.1995     2.5121     1.5201     1.1766 
   H  27    3.7437     3.0148     2.4825     1.4956     1.5201     1.1766 
   H  28    4.4727     3.8242     3.3533     2.3716     2.2901     1.6200 
   H  29    4.9754     4.2047     3.5505     2.5559     2.1115     1.1766 
   H  30    2.3796     1.5200     0.9790     1.8575     2.2579     3.2543 
   H  31    3.0084     2.2901     1.8543     2.6778     2.8921     3.8854 
   H  32    2.5632     2.1114     2.0847     3.0526     3.4937     4.4921 
   H  33    0.6200     1.4158     2.3716     3.1408     4.0601     4.8708 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    4.8439     4.0664     0.0000 
   C  10    4.3813     2.9671     1.7320     0.0000 
   C  11    1.0000     2.6457     4.5020     4.4118     0.0000 
   H  12    1.7679     1.9933     3.1022     2.9561     1.4738     0.0000 
   H  13    0.9736     1.8412     3.8917     3.5888     0.8898     0.7970 
   H  14    2.2716     0.9207     3.1512     2.1943     2.5786     1.4515 
   H  15    2.9526     1.6767     2.4060     1.4332     3.0676     1.6888 
   H  16    3.4983     3.1019     1.4155     2.0295     3.0908     1.7321 
   H  17    2.7017     2.5054     2.1829     2.3451     2.3262     0.9350 
   H  18    3.6233     2.4900     1.6200     0.8743     3.5690     2.1012 
   H  19    0.6200     2.5913     5.3599     4.9833     1.0813     2.2581 
   H  20    0.6200     1.9884     5.3052     4.6754     1.5967     2.2963 
   H  21    2.0938     0.6201     4.6777     3.5055     2.9082     2.5140 
   H  22    2.6200     0.6201     4.0016     2.6845     3.2380     2.4209 
   H  23    2.0939     0.6199     3.4584     2.4675     2.5121     1.5478 
   H  24    5.2188     4.2223     0.6201     1.5200     4.9659     3.5240 
   H  25    5.3673     4.6776     0.6200     2.2900     4.9536     3.6063 
   H  26    4.5233     4.0015     0.6200     2.1114     4.0798     2.7563 
   H  27    3.8295     2.3479     2.1114     0.6200     3.9437     2.5289 
   H  28    4.6791     3.0585     2.2901     0.6200     4.8204     3.4017 
   H  29    4.9493     3.5866     1.5200     0.6200     4.9136     3.4424 
   H  30    1.1766     2.2883     3.9036     3.7993     0.6200     0.8540 
   H  31    1.6200     3.1408     4.3921     4.5425     0.6201     1.6080 
   H  32    1.1766     3.0874     5.1055     5.0262     0.6201     2.0938 
   H  33    1.3894     2.0195     5.7745     4.9340     2.3796     2.9108 

              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    2.5291     2.2064     1.6889     0.0000 
   H  17    1.7320     1.6888     1.4515     0.7971     0.0000 
   H  18    2.7750     1.6021     0.8135     1.2868     1.4766     0.0000 
   H  19    1.4713     2.8905     3.5595     3.9821     3.1877     4.2078 
   H  20    1.5291     2.4935     3.2454     4.0039     3.2148     3.9788 
   H  21    2.2093     1.5394     2.2780     3.7187     3.1030     3.0880 
   H  22    2.4024     1.0655     1.6140     3.2304     2.7541     2.3826 
   H  23    1.6335     0.3075     1.0966     2.4868     1.9224     1.9062 
   H  24    4.2935     3.3355     2.5475     1.9300     2.6421     1.7346 
   H  25    4.4026     3.7599     3.0232     1.8777     2.6726     2.2400 
   H  26    3.5531     3.0828     2.4200     1.0254     1.8217     1.7346 
   H  27    3.0901     1.5992     0.8859     1.9808     2.0774     0.6950 
   H  28    3.9640     2.4188     1.7577     2.6367     2.8866     1.4158 
   H  29    4.1207     2.8003     2.0229     2.2545     2.7298     1.3471 
   H  30    0.4525     2.0575     2.4775     2.5000     1.7217     2.9518 
   H  31    1.3036     2.9287     3.2930     2.9820     2.2902     3.6743 
   H  32    1.4655     3.1359     3.6675     3.6912     2.9372     4.1871 
   H  33    2.2036     2.7513     3.5450     4.5512     3.7862     4.3318 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    2.6146     1.8923     0.0000 
   H  22    3.2096     2.5855     0.8769     0.0000 
   H  23    2.7134     2.2573     1.2400     0.8768     0.0000 
   H  24    5.7640     5.6377     4.8138     4.0664     3.6404     0.0000 
   H  25    5.8597     5.8520     5.2909     4.6213     4.0664     0.8769 
   H  26    5.0003     5.0274     4.6214     4.0321     3.3819     1.2400 
   H  27    4.4400     4.0913     2.8865     2.0736     1.8609     2.0379 
   H  28    5.2940     4.9054     3.5291     2.6630     2.6501     1.9720 
   H  29    5.5428     5.2676     4.1249     3.2988     3.0794     1.1120 
   H  30    1.5201     1.7880     2.6606     2.8382     2.0403     4.3549 
   H  31    1.6310     2.2128     3.4624     3.7059     2.9171     4.9059 
   H  32    0.8924     1.6343     3.2566     3.6990     3.0376     5.5789 
   H  33    1.5162     0.7845     1.6847     2.5236     2.4672     6.0450 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    2.7144     2.3520     0.0000 
   H  28    2.8059     2.7145     0.8768     0.0000 
   H  29    1.9721     2.0379     1.2400     0.8768     0.0000 
   H  30    4.3731     3.5044     3.3450     4.2216     4.2952     0.0000 
   H  31    4.7849     3.9093     4.1362     5.0073     4.9930     0.8769 
   H  32    5.5427     4.6666     4.5481     5.4239     5.5325     1.2400 
   H  33    6.3492     5.5602     4.3237     5.0728     5.5466     2.5223 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    2.9968     2.3941     0.0000 



ATOMIC CHARGES
   O   1   -0.3888555559
   C   2    0.0630867416
   C   3   -0.0242628191
   C   4   -0.0502365104
   C   5   -0.0506197591
   C   6   -0.0467195660
   C   7   -0.0271064754
   C   8   -0.0360888376
   C   9   -0.0626649605
   C  10   -0.0626649605
   C  11   -0.0626855396
   H  12    0.0292732551
   H  13    0.0292732551
   H  14    0.0266250344
   H  15    0.0266250344
   H  16    0.0267778363
   H  17    0.0267778363
   H  18    0.0295483506
   H  19    0.0290068500
   H  20    0.0290068500
   H  21    0.0257206637
   H  22    0.0257206637
   H  23    0.0257206637
   H  24    0.0232332371
   H  25    0.0232332371
   H  26    0.0232332371
   H  27    0.0232332371
   H  28    0.0232332371
   H  29    0.0232332371
   H  30    0.0230653477
   H  31    0.0230653477
   H  32    0.0230653477
   H  33    0.2101464837


BOND ANGLES
   2    1   33   C3   O3   HO    120.000
   1    2    3   O3   C3   C3    179.974
   1    2    7   O3   C3   C3     89.997
   1    2    8   O3   C3   C3     90.003
   3    2    7   C3   C3   C3     90.000
   3    2    8   C3   C3   C3     90.000
   7    2    8   C3   C3   C3    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    5   C3   C3   C3    119.999
   3    4   14   C3   C3   HC     80.006
   3    4   15   C3   C3   HC    159.996
   5    4   14   C3   C3   HC    159.996
   5    4   15   C3   C3   HC     80.006
  14    4   15   HC   C3   HC     79.990
   4    5    6   C3   C3   C3    120.001
   4    5   16   C3   C3   HC    160.009
   4    5   17   C3   C3   HC     80.000
   6    5   16   C3   C3   HC     79.990
   6    5   17   C3   C3   HC    159.999
  16    5   17   HC   C3   HC     80.009
   5    6    9   C3   C3   C3    120.001
   5    6   10   C3   C3   C3    119.998
   5    6   18   C3   C3   HC     59.995
   9    6   10   C3   C3   C3    120.001
   9    6   18   C3   C3   HC    179.974
  10    6   18   C3   C3   HC     60.003
   2    7   11   C3   C3   C3    119.999
   2    7   19   C3   C3   HC    159.996
   2    7   20   C3   C3   HC     80.006
  11    7   19   C3   C3   HC     80.006
  11    7   20   C3   C3   HC    159.996
  19    7   20   HC   C3   HC     79.990
   2    8   21   C3   C3   HC     89.996
   2    8   22   C3   C3   HC    179.974
   2    8   23   C3   C3   HC     90.007
  21    8   22   HC   C3   HC     90.000
  21    8   23   HC   C3   HC    179.974
  22    8   23   HC   C3   HC     89.997
   6    9   24   C3   C3   HC     89.996
   6    9   25   C3   C3   HC    179.974
   6    9   26   C3   C3   HC     89.999
  24    9   25   HC   C3   HC     90.005
  24    9   26   HC   C3   HC    179.974
  25    9   26   HC   C3   HC     90.000
   6   10   27   C3   C3   HC     90.000
   6   10   28   C3   C3   HC    179.974
   6   10   29   C3   C3   HC     90.000
  27   10   28   HC   C3   HC     90.000
  27   10   29   HC   C3   HC    179.974
  28   10   29   HC   C3   HC     90.000
   7   11   30   C3   C3   HC     89.999
   7   11   31   C3   C3   HC    179.974
   7   11   32   C3   C3   HC     89.996
  30   11   31   HC   C3   HC     90.005
  30   11   32   HC   C3   HC    179.974
  31   11   32   HC   C3   HC     90.000


TORSION ANGLES
  33    1    2    3      0.026
  33    1    2    7      0.026
  33    1    2    8    179.974
   1    2    3    4    179.974
   1    2    3   12      0.026
   1    2    3   13      0.026
   7    2    3    4    179.974
   7    2    3   12      0.026
   7    2    3   13      0.026
   8    2    3    4      0.026
   8    2    3   12    179.974
   8    2    3   13    179.974
   1    2    7   11    179.974
   1    2    7   19      0.026
   1    2    7   20      0.026
   3    2    7   11      0.026
   3    2    7   19    179.974
   3    2    7   20    179.974
   8    2    7   11    180.000
   8    2    7   19    180.000
   8    2    7   20    180.000
   1    2    8   21      0.026
   1    2    8   22      0.026
   1    2    8   23    179.974
   3    2    8   21    179.974
   3    2    8   22    179.974
   3    2    8   23      0.026
   7    2    8   21    180.000
   7    2    8   22    180.000
   7    2    8   23    180.000
   2    3    4    5    179.974
   2    3    4   14      0.026
   2    3    4   15      0.026
  12    3    4    5      0.026
  12    3    4   14    179.974
  12    3    4   15    179.974
  13    3    4    5      0.026
  13    3    4   14    179.974
  13    3    4   15    179.974
   3    4    5    6    179.974
   3    4    5   16      0.026
   3    4    5   17      0.026
  14    4    5    6      0.026
  14    4    5   16    179.974
  14    4    5   17    179.974
  15    4    5    6      0.026
  15    4    5   16    179.974
  15    4    5   17    179.974
   4    5    6    9    179.974
   4    5    6   10      0.026
   4    5    6   18      0.026
  16    5    6    9      0.026
  16    5    6   10    179.974
  16    5    6   18    179.974
  17    5    6    9      0.026
  17    5    6   10    179.974
  17    5    6   18    179.974
   5    6    9   24    179.974
   5    6    9   25      0.026
   5    6    9   26      0.026
  10    6    9   24      0.026
  10    6    9   25    179.974
  10    6    9   26    179.974
  18    6    9   24    179.974
  18    6    9   25      0.026
  18    6    9   26      0.026
   5    6   10   27      0.026
   5    6   10   28    180.000
   5    6   10   29    179.974
   9    6   10   27    179.974
   9    6   10   28    180.000
   9    6   10   29      0.026
  18    6   10   27      0.026
  18    6   10   28    180.000
  18    6   10   29    179.974
   2    7   11   30      0.026
   2    7   11   31    179.974
   2    7   11   32    179.974
  19    7   11   30    179.974
  19    7   11   31      0.026
  19    7   11   32      0.026
  20    7   11   30    179.974
  20    7   11   31      0.026
  20    7   11   32      0.026


CHIRAL ATOMS
  20    7   11   32      0.026