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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:00:47 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038678

Secondary Accession Numbers

HMDB38678

Metabolite Identification

Common Name

1,1-Dihexyloxyethane

Description

1,1-Dihexyloxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Dihexyloxyethane is a sweet, ethereal, and green tasting compound. 1,1-Dihexyloxyethane has been detected, but not quantified in, fruits. This could make 1,1-dihexyloxyethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1-Dihexyloxyethane.

Structure

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

HMDB0038678
     RDKit          3D
1,1-Dihexyloxyethane
 46 45  0  0  0  0  0  0  0  0999 V2000
    4.6853   -0.9198   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    0.2739   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.0541   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.4584    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -0.6985    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.2008    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.6313    1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.9476    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -0.8452    3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.4716    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.6740   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.4857    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    1.3391   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.5910   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    0.0074   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    1.0509   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -0.9637   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.8295   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -1.8958   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.9657   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.0130   -2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.0050   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.4928   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.2727    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.1605   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -1.5866    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.5968    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.0292    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.3710    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.1174    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -1.8382    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.1505    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.3716    3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.2668   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.2528   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.1543    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.1556    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    2.1195   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.8753   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    1.3574   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.2075   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882   -0.5129   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.7254   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    2.0033   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    1.2956    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    0.7386   -0.0328 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END


  Mrv0541 05061310342D          

 16 15  0  0  0  0            999 V2000
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    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
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038678

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(C)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3

> <INCHI_KEY>
VSFOOCQEJQKBSO-UHFFFAOYSA-N

> <FORMULA>
C14H30O2

> <MOLECULAR_WEIGHT>
230.3868

> <EXACT_MASS>
230.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.736511187564787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-(hexyloxy)ethoxy]hexane

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.843280441999999

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.013894929363398

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
69.85900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(hexyloxy)ethoxy]hexane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038678
     RDKit          3D
1,1-Dihexyloxyethane
 46 45  0  0  0  0  0  0  0  0999 V2000
    4.6853   -0.9198   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    0.2739   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.0541   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.4584    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -0.6985    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.2008    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.6313    1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.9476    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -0.8452    3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.4716    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.6740   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.4857    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    1.3391   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.5910   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    0.0074   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    1.0509   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -0.9637   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.8295   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -1.8958   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.9657   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.0130   -2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.0050   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.4928   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.2727    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.1605   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -1.5866    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.5968    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.0292    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.3710    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.1174    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -1.8382    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.1505    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.3716    3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.2668   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.2528   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.1543    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.1556    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    2.1195   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.8753   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    1.3574   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.2075   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882   -0.5129   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.7254   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    2.0033   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    1.2956    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    0.7386   -0.0328 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  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       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.808  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.472  -5.541   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      24.474  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.141  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.807  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.138  -3.231   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   14                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   15                                                       
CONECT   13   11   16                                                       
CONECT   14    3   15   16                                                  
CONECT   15   12   14                                                       
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0038678
HETATM    1  C1  UNL     1       4.685  -0.920  -2.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.803   0.274  -2.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.487   1.054  -1.020  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.734   0.458   0.102  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.272  -0.699   0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.516  -1.201   2.005  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.276  -1.631   1.952  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.160  -0.948   1.703  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.621  -0.845   3.083  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.705  -1.472   0.787  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.255  -0.674  -0.158  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.058   0.486   0.407  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.648   1.339  -0.688  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.578   0.591  -1.596  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.744   0.007  -0.861  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.582   1.051  -0.169  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.422  -0.964  -2.853  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.211  -0.829  -1.048  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.163  -1.896  -2.028  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.376   0.966  -2.922  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.905   0.013  -2.844  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.925   2.005  -1.298  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.463   1.493  -0.628  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.512   1.273   0.833  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.688   0.161  -0.267  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.312  -1.587   0.098  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.333  -0.597   1.144  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.154  -2.029   2.516  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.671  -0.371   2.791  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.333   0.117   1.504  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.848  -1.838   3.452  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.438  -0.150   2.929  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.119  -0.372   3.755  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.923  -1.267  -0.870  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.489  -0.253  -0.824  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.886   0.154   1.046  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.323   1.156   0.932  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.267   2.119  -0.166  1.00  0.00           H  
HETATM   39  H23 UNL     1      -1.874   1.875  -1.233  1.00  0.00           H  
HETATM   40  H24 UNL     1      -3.979   1.357  -2.320  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.081  -0.208  -2.166  1.00  0.00           H  
HETATM   42  H26 UNL     1      -5.388  -0.513  -1.598  1.00  0.00           H  
HETATM   43  H27 UNL     1      -4.403  -0.725  -0.098  1.00  0.00           H  
HETATM   44  H28 UNL     1      -5.606   2.003  -0.737  1.00  0.00           H  
HETATM   45  H29 UNL     1      -5.188   1.296   0.853  1.00  0.00           H  
HETATM   46  H30 UNL     1      -6.636   0.739  -0.033  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8
CONECT    8    9   10   30
CONECT    9   31   32   33
CONECT   10   11
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   44   45   46
END

HMDB0038678
     RDKit          3D
1,1-Dihexyloxyethane
 46 45  0  0  0  0  0  0  0  0999 V2000
    4.6853   -0.9198   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028    0.2739   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.0541   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.4584    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -0.6985    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.2008    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.6313    1.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -0.9476    1.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -0.8452    3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -1.4716    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -0.6740   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.4857    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    1.3391   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    0.5910   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435    0.0074   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    1.0509   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -0.9637   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.8295   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -1.8958   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.9657   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.0130   -2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.0050   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.4928   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123    1.2727    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.1605   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -1.5866    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332   -0.5968    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.0292    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -0.3710    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.1174    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -1.8382    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -0.1505    2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.3716    3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -1.2668   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -0.2528   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.1543    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.1556    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    2.1195   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    1.8753   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    1.3574   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -0.2075   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882   -0.5129   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.7254   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6059    2.0033   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    1.2956    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    0.7386   -0.0328 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-(Ethylidenebis(oxy))bis-hexane	HMDB
1,1'-[Ethylidenebis(oxy)]bis-hexane	HMDB
1,1'-[Ethylidenebis(oxy)]bis[hexane], 9ci	HMDB
1,1-Di(hexyloxy)ethane	HMDB
Acetaldehyde di-N-hexyl acetal	HMDB
Acetaldehyde dihexyl acetal	HMDB
Acetaldehyde, dihexyl acetal	HMDB
Acetaldehyde, dihexyl acetal (8ci)	HMDB
Ethylidenebis(oxy)dihexane	HMDB

Chemical Formula

C₁₄H₃₀O₂

Average Molecular Weight

230.3868

Monoisotopic Molecular Weight

230.224580204

IUPAC Name

1-[1-(hexyloxy)ethoxy]hexane

Traditional Name

1-[1-(hexyloxy)ethoxy]hexane

CAS Registry Number

5405-58-3

SMILES

CCCCCCOC(C)OCCCCCC

InChI Identifier

InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3

InChI Key

VSFOOCQEJQKBSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038678)
Cell membrane (HMDB: HMDB0038678)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038678)

Source

Exogenous

Exogenous (HMDB: HMDB0038678)

Food

Food (HMDB: HMDB0038678)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038678)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038678)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	257.00 to 258.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.25 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.098 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	4.74	ALOGPS
logP	4.84	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	69.86 m³·mol⁻¹	ChemAxon
Polarizability	30.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	156.748	31661259
DarkChem	[M-H]-	155.801	31661259
DeepCCS	[M+H]+	161.226	30932474
DeepCCS	[M-H]-	158.075	30932474
DeepCCS	[M-2H]-	194.997	30932474
DeepCCS	[M+Na]+	170.66	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.8	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	162.4	32859911
AllCCS	[M+Na-2H]-	163.9	32859911
AllCCS	[M+HCOO]-	165.6	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.	9.28 minutes	32390414
Predicted by Siyang on May 30, 2022	22.8547 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2876.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	753.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	280.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	458.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	481.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1034.5 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	995.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2099.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	623.8 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	1885.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	716.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	606.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	650.2 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
1,1-Dihexyloxyethane	CCCCCCOC(C)OCCCCCC	1676.1	Standard polar	33892256
1,1-Dihexyloxyethane	CCCCCCOC(C)OCCCCCC	1485.8	Standard non polar	33892256
1,1-Dihexyloxyethane	CCCCCCOC(C)OCCCCCC	1495.4	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

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

FDB018082

KNApSAcK ID

Not Available

Chemspider ID

20210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21503

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023911

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 1,1-Dihexyloxyethane (HMDB0038678)

MOL for HMDB0038678 (1,1-Dihexyloxyethane)

3D MOL for HMDB0038678 (1,1-Dihexyloxyethane)

3D SDF for HMDB0038678 (1,1-Dihexyloxyethane)

3D-SDF for HMDB0038678 (1,1-Dihexyloxyethane)

PDB for HMDB0038678 (1,1-Dihexyloxyethane)

3D PDB for HMDB0038678 (1,1-Dihexyloxyethane)

SMILES for HMDB0038678 (1,1-Dihexyloxyethane)

INCHI for HMDB0038678 (1,1-Dihexyloxyethane)

Structure for HMDB0038678 (1,1-Dihexyloxyethane)

3D Structure for HMDB0038678 (1,1-Dihexyloxyethane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized