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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:45:23 UTC

Update Date

2022-03-07 02:56:31 UTC

HMDB ID

HMDB0040219

Secondary Accession Numbers

HMDB40219

Metabolite Identification

Common Name

8,8-Dimethoxy-2,6-dimethyl-2-octanol

Description

8,8-Dimethoxy-2,6-dimethyl-2-octanol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 8,8-Dimethoxy-2,6-dimethyl-2-octanol is a green, lily, and rose acetate tasting compound. Based on a literature review very few articles have been published on 8,8-Dimethoxy-2,6-dimethyl-2-octanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040219
     RDKit          3D
8,8-Dimethoxy-2,6-dimethyl-2-octanol
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.4062    1.7708    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    1.0330   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.2350   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.6807   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.0790    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.5127   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.6098   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.0798    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -0.6562   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.0423    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    1.3959   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144   -0.8589   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345   -0.0950    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -1.1383   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.8795   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    1.8312    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    2.7857   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    1.3181    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.4316    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.7764   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -1.7441   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.0502    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    1.6196   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    2.0191    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    2.1020   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.6622    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.5976   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.1409   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    0.0261    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -1.6961    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -0.5505   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    1.6012   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    2.0673    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041    1.6165   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3589   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -1.8659   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864   -1.0540    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.0147    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -2.4784    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -2.4544   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.1687    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END


  Mrv0541 05061311422D          

 15 14  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040219

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CC(C)CCCC(C)(C)O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3

> <INCHI_KEY>
QCJVKUULZGKQDG-UHFFFAOYSA-N

> <FORMULA>
C12H26O3

> <MOLECULAR_WEIGHT>
218.333

> <EXACT_MASS>
218.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.321960542028652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8-dimethoxy-2,6-dimethyloctan-2-ol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.3798477133333327

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530768509346746

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2536515214232877

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
62.114900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,8-dimethoxy-2,6-dimethyloctan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040219
     RDKit          3D
8,8-Dimethoxy-2,6-dimethyl-2-octanol
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.4062    1.7708    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    1.0330   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.2350   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.6807   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.0790    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.5127   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.6098   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.0798    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -0.6562   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.0423    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    1.3959   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144   -0.8589   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345   -0.0950    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -1.1383   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.8795   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    1.8312    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    2.7857   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    1.3181    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.4316    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.7764   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -1.7441   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.0502    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    1.6196   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    2.0191    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    2.1020   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.6622    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.5976   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.1409   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    0.0261    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -1.6961    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -0.5505   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    1.6012   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    2.0673    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041    1.6165   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3589   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -1.8659   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864   -1.0540    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.0147    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -2.4784    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -2.4544   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.1687    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.930  -6.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   12                                                       
CONECT    9   10   11                                                       
CONECT   10    1    7    9                                                  
CONECT   11    9   14   15                                                  
CONECT   12    2    3    8   13                                             
CONECT   13   12                                                            
CONECT   14    4   11                                                       
CONECT   15    5   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0040219
HETATM    1  C1  UNL     1       4.406   1.771   0.379  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.742   1.033  -0.607  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.426  -0.235  -0.198  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.042  -0.681  -0.447  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.926   0.079   0.161  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.785   1.513  -0.230  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.364  -0.610  -0.327  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.578   0.080   0.231  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.791  -0.656  -0.295  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.078  -0.042   0.208  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.186   1.396  -0.231  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.214  -0.859  -0.375  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.135  -0.095   1.591  1.00  0.00           O  
HETATM   14  O3  UNL     1       4.254  -1.138  -0.933  1.00  0.00           O  
HETATM   15  C12 UNL     1       5.071  -1.879  -0.106  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.730   1.831   1.253  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.551   2.786  -0.044  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.376   1.318   0.616  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.724  -0.432   0.865  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.834  -0.776  -1.554  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.957  -1.744  -0.076  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.959   0.050   1.276  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.115   1.620  -1.135  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.170   2.019   0.576  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.687   2.102  -0.310  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.345  -1.662   0.026  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.384  -0.598  -1.436  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.570   1.141  -0.093  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.526   0.026   1.351  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.729  -1.696   0.046  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.763  -0.550  -1.404  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.450   1.601  -1.058  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.934   2.067   0.597  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.204   1.616  -0.590  1.00  0.00           H  
HETATM   35  H20 UNL     1      -5.619  -0.359  -1.280  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.858  -1.866  -0.716  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.986  -1.054   0.388  1.00  0.00           H  
HETATM   38  H23 UNL     1      -3.978  -1.015   1.881  1.00  0.00           H  
HETATM   39  H24 UNL     1       4.453  -2.478   0.598  1.00  0.00           H  
HETATM   40  H25 UNL     1       5.835  -2.454  -0.639  1.00  0.00           H  
HETATM   41  H26 UNL     1       5.647  -1.169   0.559  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4   14   19
CONECT    4    5   20   21
CONECT    5    6    7   22
CONECT    6   23   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   12   13
CONECT   11   32   33   34
CONECT   12   35   36   37
CONECT   13   38
CONECT   14   15
CONECT   15   39   40   41
END

HMDB0040219
     RDKit          3D
8,8-Dimethoxy-2,6-dimethyl-2-octanol
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.4062    1.7708    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    1.0330   -0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -0.2350   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.6807   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.0790    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.5127   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.6098   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.0798    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -0.6562   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785   -0.0423    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    1.3959   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144   -0.8589   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345   -0.0950    1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -1.1383   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -1.8795   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298    1.8312    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    2.7857   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    1.3181    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.4316    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.7764   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -1.7441   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    0.0502    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    1.6196   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705    2.0191    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    2.1020   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.6622    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.5976   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.1409   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    0.0261    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -1.6961    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -0.5505   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    1.6012   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    2.0673    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2041    1.6165   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.3589   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581   -1.8659   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864   -1.0540    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9781   -1.0147    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -2.4784    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -2.4544   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6469   -1.1687    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  3 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Dimethoxy-3,7-dimethyl-7-octanol	HMDB
7-Hydroxy-3,7-dimethyloctanal dimethyl acetal	HMDB
7-Hydroxy-3,7-dimethyloctanal, dimethyl acetal	HMDB
8,8-Dimethoxy-2,6-dimethyloctan-2-ol	HMDB
Citronellal hydrate dimethylacetal	HMDB
FEMA 2585	HMDB
Hydroxycitronella dimethyl acetal	HMDB
Hydroxycitronellal dimethyl acetal	HMDB
Hydroxycitronellal dma	HMDB
Hydroxydihydrocitronellal dimethyl acetal	HMDB
Laurine dimethyl acetal	HMDB
Octanal, 7-hydroxy-3,7-dimethyl-, dimethyl acetal	HMDB

Chemical Formula

C₁₂H₂₆O₃

Average Molecular Weight

218.333

Monoisotopic Molecular Weight

218.188194698

IUPAC Name

8,8-dimethoxy-2,6-dimethyloctan-2-ol

Traditional Name

8,8-dimethoxy-2,6-dimethyloctan-2-ol

CAS Registry Number

141-92-4

SMILES

COC(CC(C)CCCC(C)(C)O)OC

InChI Identifier

InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3

InChI Key

QCJVKUULZGKQDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0040219)

Exogenous

Food

Food (HMDB: HMDB0040219)

Exogenous (HMDB: HMDB0040219)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0040219)

Role

Biological role

Energy source (HMDB: HMDB0040219)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040219)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040219)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	252.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	829.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.762 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.38	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	18.53	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	62.11 m³·mol⁻¹	ChemAxon
Polarizability	26.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.161	31661259
DarkChem	[M-H]-	151.255	31661259
DeepCCS	[M+H]+	151.557	30932474
DeepCCS	[M-H]-	147.784	30932474
DeepCCS	[M-2H]-	185.548	30932474
DeepCCS	[M+Na]+	161.212	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.4	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.0	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	160.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.47 minutes	32390414
Predicted by Siyang on May 30, 2022	16.4036 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.61 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2510.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	475.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	233.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	156.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	769.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	768.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1362.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	475.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1413.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	471.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	609.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,8-Dimethoxy-2,6-dimethyl-2-octanol	COC(CC(C)CCCC(C)(C)O)OC	1856.7	Standard polar	33892256
8,8-Dimethoxy-2,6-dimethyl-2-octanol	COC(CC(C)CCCC(C)(C)O)OC	1375.2	Standard non polar	33892256
8,8-Dimethoxy-2,6-dimethyl-2-octanol	COC(CC(C)CCCC(C)(C)O)OC	1388.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8,8-Dimethoxy-2,6-dimethyl-2-octanol,1TMS,isomer #1	COC(CC(C)CCCC(C)(C)O[Si](C)(C)C)OC	1479.7	Semi standard non polar	33892256
8,8-Dimethoxy-2,6-dimethyl-2-octanol,1TBDMS,isomer #1	COC(CC(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C)OC	1707.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol EI-B (Non-derivatized)	splash10-004r-9000000000-87bc8d37143242ccee74	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol EI-B (Non-derivatized)	splash10-004r-9000000000-87bc8d37143242ccee74	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9610000000-2b5a4ab5f236b1960de0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol GC-MS (1 TMS) - 70eV, Positive	splash10-003r-8950000000-816050080163a3159a8b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 10V, Positive-QTOF	splash10-0udi-0490000000-d2467e06b2d29e422580	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 20V, Positive-QTOF	splash10-0ik9-4930000000-08c4ea7915878711df0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 40V, Positive-QTOF	splash10-07fr-9700000000-e0b813996e9cb0cf7a2c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 10V, Negative-QTOF	splash10-014i-0290000000-33a44f8149a37cec677d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 20V, Negative-QTOF	splash10-014i-1960000000-a73f61dee9a8ff0014f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 40V, Negative-QTOF	splash10-0a4i-7900000000-e21afce9abb4c36b6c39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 10V, Positive-QTOF	splash10-0i00-4950000000-b8638bb81d4575775723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 20V, Positive-QTOF	splash10-0309-9300000000-4b5d9c3b2bf3f479cb3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 40V, Positive-QTOF	splash10-0pbl-9100000000-0525bb627e06a56f5522	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 10V, Negative-QTOF	splash10-014i-0090000000-19b32a9021727c72faf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 20V, Negative-QTOF	splash10-002o-0910000000-947f1fcf5ac48fd749a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Dimethoxy-2,6-dimethyl-2-octanol 40V, Negative-QTOF	splash10-01p2-5950000000-5820344847506285b188	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019931

KNApSAcK ID

Not Available

Chemspider ID

8530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8863

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1006451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 8,8-Dimethoxy-2,6-dimethyl-2-octanol (HMDB0040219)

MOL for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

3D MOL for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

3D SDF for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

3D-SDF for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

PDB for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

3D PDB for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

SMILES for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

INCHI for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

Structure for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

3D Structure for HMDB0040219 (8,8-Dimethoxy-2,6-dimethyl-2-octanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra