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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:25:55 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034557

Secondary Accession Numbers

HMDB34557

Metabolite Identification

Common Name

8,8-Diethoxy-2,6-dimethyl-2-octanol

Description

8,8-Diethoxy-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-Diethoxy-2,6-dimethyl-2-octanol is a delicate, floral, and green tasting compound. Based on a literature review very few articles have been published on 8,8-Diethoxy-2,6-dimethyl-2-octanol.

Structure

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

HMDB0034557
     RDKit          3D
8,8-Diethoxy-2,6-dimethyl-2-octanol
 47 46  0  0  0  0  0  0  0  0999 V2000
    3.0705   -3.4372   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -1.9841   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.1953   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.1493   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.7224   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.6673   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.3569    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.7115   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -0.8457    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.0064   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -0.1157    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.2857    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868    0.7903   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -1.4201    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    0.8788    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.4057    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    2.2080    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -4.1152   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -3.6605    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -3.6927   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.6336   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.8706   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    0.2296   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.7943   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.2406   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.2769   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.1972    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.4388    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.9245    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.9736   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.4461   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.6713    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -1.9210    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    1.0460   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.3411   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.5523    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.2033    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    0.5201    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.7604   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.4420   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    1.8138   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -1.7913   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    0.5914   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1141   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.3034    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    1.9704    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    2.0543    1.3907 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END


  Mrv0541 05061307542D          

 17 16  0  0  0  0            999 V2000
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    3.4105    1.8414    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
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    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
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034557

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(CC(C)CCCC(C)(C)O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3

> <INCHI_KEY>
XOJDKWNFMFCXNE-UHFFFAOYSA-N

> <FORMULA>
C14H30O3

> <MOLECULAR_WEIGHT>
246.3862

> <EXACT_MASS>
246.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.37518145243118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.0934636226666656

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530768509346746

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2536871061623773

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
71.61210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034557
     RDKit          3D
8,8-Diethoxy-2,6-dimethyl-2-octanol
 47 46  0  0  0  0  0  0  0  0999 V2000
    3.0705   -3.4372   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -1.9841   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.1953   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.1493   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.7224   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.6673   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.3569    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.7115   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -0.8457    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.0064   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -0.1157    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.2857    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868    0.7903   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -1.4201    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    0.8788    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.4057    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    2.2080    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -4.1152   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -3.6605    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -3.6927   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.6336   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.8706   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    0.2296   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.7943   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.2406   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.2769   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.1972    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.4388    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.9245    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.9736   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.4461   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.6713    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -1.9210    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    1.0460   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.3411   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.5523    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.2033    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    0.5201    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.7604   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.4420   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    1.8138   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -1.7913   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    0.5914   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1141   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.3034    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    1.9704    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    2.0543    1.3907 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  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      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.366   3.437   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      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.034   1.897   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   12                                                            
CONECT    4   14                                                            
CONECT    5   14                                                            
CONECT    6    1   16                                                       
CONECT    7    2   17                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   14                                                       
CONECT   11   12   13                                                       
CONECT   12    3    9   11                                                  
CONECT   13   11   16   17                                                  
CONECT   14    4    5   10   15                                             
CONECT   15   14                                                            
CONECT   16    6   13                                                       
CONECT   17    7   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0034557
HETATM    1  C1  UNL     1       3.071  -3.437  -0.821  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.233  -1.984  -1.164  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.357  -1.195  -0.423  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.457   0.149  -0.693  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.243   0.722  -1.307  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.035   0.667  -0.572  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.017   1.357   0.764  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.606  -0.711  -0.549  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.919  -0.846   0.182  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.985  -0.006  -0.420  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.315  -0.116   0.274  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.290   0.286   1.706  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.287   0.790  -0.461  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.799  -1.420   0.192  1.00  0.00           O  
HETATM   15  O3  UNL     1       2.931   0.879   0.397  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.170   1.406   0.108  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.740   2.208   1.248  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.352  -4.115  -1.663  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.724  -3.660   0.044  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.023  -3.693  -0.552  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.260  -1.634  -0.955  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.954  -1.871  -2.240  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.267   0.230  -1.481  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.487   1.794  -1.584  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.141   0.241  -2.327  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.789   1.277  -1.183  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.003   1.197   1.244  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.093   2.439   0.610  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.735   0.924   1.454  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.802  -0.974  -1.634  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.134  -1.446  -0.215  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.797  -0.671   1.270  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.206  -1.921   0.083  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.649   1.046  -0.479  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.146  -0.341  -1.476  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.995  -0.552   2.399  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.717   1.203   1.921  1.00  0.00           H  
HETATM   38  H21 UNL     1      -5.352   0.520   2.008  1.00  0.00           H  
HETATM   39  H22 UNL     1      -5.101   0.760  -1.557  1.00  0.00           H  
HETATM   40  H23 UNL     1      -6.316   0.442  -0.216  1.00  0.00           H  
HETATM   41  H24 UNL     1      -5.128   1.814  -0.036  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.663  -1.791  -0.718  1.00  0.00           H  
HETATM   43  H26 UNL     1       4.892   0.591  -0.132  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.077   2.114  -0.766  1.00  0.00           H  
HETATM   45  H28 UNL     1       4.594   3.303   1.078  1.00  0.00           H  
HETATM   46  H29 UNL     1       4.156   1.970   2.161  1.00  0.00           H  
HETATM   47  H30 UNL     1       5.826   2.054   1.391  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4
CONECT    4    5   15   23
CONECT    5    6   24   25
CONECT    6    7    8   26
CONECT    7   27   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   13   14
CONECT   12   36   37   38
CONECT   13   39   40   41
CONECT   14   42
CONECT   15   16
CONECT   16   17   43   44
CONECT   17   45   46   47
END

HMDB0034557
     RDKit          3D
8,8-Diethoxy-2,6-dimethyl-2-octanol
 47 46  0  0  0  0  0  0  0  0999 V2000
    3.0705   -3.4372   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328   -1.9841   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.1953   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.1493   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.7224   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    0.6673   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.3569    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -0.7115   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -0.8457    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.0064   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -0.1157    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2899    0.2857    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2868    0.7903   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993   -1.4201    0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    0.8788    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699    1.4057    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    2.2080    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516   -4.1152   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -3.6605    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -3.6927   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -1.6336   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.8706   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    0.2296   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    1.7943   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.2406   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.2769   -1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.1972    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.4388    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.9245    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.9736   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341   -1.4461   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.6713    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -1.9210    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    1.0460   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.3411   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.5523    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.2033    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    0.5201    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.7604   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156    0.4420   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276    1.8138   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -1.7913   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    0.5914   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1141   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.3034    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    1.9704    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    2.0543    1.3907 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
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Diethoxy-3,7-dimethyl-7-octanol	HMDB
7-Hydroxy-3,7-dimethyloctanal diethyl acetal	HMDB
8,8-Diethoxy-2,6-dimethyl-2-octanol, 9ci	HMDB
8,8-Diethoxy-2,6-dimethyloctan-2-ol	HMDB
FEMA 2584	HMDB
Hydroxycitronellal diethyl acetal	HMDB
Octanal, 7-hydroxy-3,7-dimethyl-, diethyl acetal	HMDB

Chemical Formula

C₁₄H₃₀O₃

Average Molecular Weight

246.3862

Monoisotopic Molecular Weight

246.219494826

IUPAC Name

8,8-diethoxy-2,6-dimethyloctan-2-ol

Traditional Name

8,8-diethoxy-2,6-dimethyloctan-2-ol

CAS Registry Number

7779-94-4

SMILES

CCOC(CC(C)CCCC(C)(C)O)OCC

InChI Identifier

InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3

InChI Key

XOJDKWNFMFCXNE-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: HMDB0034557)

Exogenous

Food

Food (HMDB: HMDB0034557)

Exogenous (HMDB: HMDB0034557)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034557)

Role

Biological role

Energy source (HMDB: HMDB0034557)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034557)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	135.00 °C. @ 3.00 mm Hg	The Good Scents Company Information System
Water Solubility	84.78 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.781 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.09	ChemAxon
logS	-3.5	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	10	ChemAxon
Refractivity	71.61 m³·mol⁻¹	ChemAxon
Polarizability	30.38 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]+	158.71	31661259
DarkChem	[M-H]-	158.184	31661259
DeepCCS	[M+H]+	164.054	30932474
DeepCCS	[M-H]-	161.657	30932474
DeepCCS	[M-2H]-	196.418	30932474
DeepCCS	[M+Na]+	172.326	30932474
AllCCS	[M+H]+	166.1	32859911
AllCCS	[M+H-H2O]+	162.9	32859911
AllCCS	[M+NH4]+	169.1	32859911
AllCCS	[M+Na]+	170.0	32859911
AllCCS	[M-H]-	165.3	32859911
AllCCS	[M+Na-2H]-	166.8	32859911
AllCCS	[M+HCOO]-	168.5	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.	6.69 minutes	32390414
Predicted by Siyang on May 30, 2022	19.1092 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.78 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2674.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	591.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	228.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	288.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	945.2 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	922.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1597.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	530.3 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	1695.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	571.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	493.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	696.9 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,8-Diethoxy-2,6-dimethyl-2-octanol	CCOC(CC(C)CCCC(C)(C)O)OCC	1913.1	Standard polar	33892256
8,8-Diethoxy-2,6-dimethyl-2-octanol	CCOC(CC(C)CCCC(C)(C)O)OCC	1480.4	Standard non polar	33892256
8,8-Diethoxy-2,6-dimethyl-2-octanol	CCOC(CC(C)CCCC(C)(C)O)OCC	1487.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8,8-Diethoxy-2,6-dimethyl-2-octanol,1TMS,isomer #1	CCOC(CC(C)CCCC(C)(C)O[Si](C)(C)C)OCC	1606.2	Semi standard non polar	33892256
8,8-Diethoxy-2,6-dimethyl-2-octanol,1TBDMS,isomer #1	CCOC(CC(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C)OCC	1845.5	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-Diethoxy-2,6-dimethyl-2-octanol EI-B (Non-derivatized)	splash10-0udi-9400000000-59930f62eb5583d85584	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol EI-B (Non-derivatized)	splash10-0udi-9400000000-59930f62eb5583d85584	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9840000000-f9e449598e43ad280a4f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fai-7952000000-0be3bdc218dffbc9b102	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,8-Diethoxy-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-Diethoxy-2,6-dimethyl-2-octanol 10V, Positive-QTOF	splash10-004i-1490000000-6cd32fb4e4ce9875a5c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Positive-QTOF	splash10-002b-8930000000-d3fdb4980e23fad5db1b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Positive-QTOF	splash10-02di-9800000000-421f842b68c0d631d322	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 10V, Negative-QTOF	splash10-0002-1290000000-bbc575c3922f8ae5b1d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Negative-QTOF	splash10-0002-4960000000-6ad5ed8a07053d8eb73f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Negative-QTOF	splash10-00dj-7900000000-88d2fd6d1d16520b0c9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 10V, Negative-QTOF	splash10-0002-0190000000-d95fabfbf032db7300e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Negative-QTOF	splash10-0005-9560000000-fb363f356df1198e1079	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Negative-QTOF	splash10-006t-3900000000-83849b535ddd7321e4b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 10V, Positive-QTOF	splash10-0zfs-1960000000-e41a24836cbb3ee7e79d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Positive-QTOF	splash10-0kor-9720000000-e386b5f556a013b8fd0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Positive-QTOF	splash10-0abc-9200000000-8df722ae7ed7390088c9	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

FDB013069

KNApSAcK ID

Not Available

Chemspider ID

4576432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5463911

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1027481

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-Diethoxy-2,6-dimethyl-2-octanol (HMDB0034557)

MOL for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

3D MOL for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

3D SDF for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

3D-SDF for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

PDB for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

3D PDB for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

SMILES for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

INCHI for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

Structure for HMDB0034557 (8,8-Diethoxy-2,6-dimethyl-2-octanol)

3D Structure for HMDB0034557 (8,8-Diethoxy-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