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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:53:18 UTC

Update Date

2023-02-21 17:25:55 UTC

HMDB ID

HMDB0037639

Secondary Accession Numbers

HMDB37639

Metabolite Identification

Common Name

xi-1-Ethoxy-1-hexyloxyethane

Description

xi-1-Ethoxy-1-hexyloxyethane 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. xi-1-Ethoxy-1-hexyloxyethane has been detected, but not quantified in, fruits. This could make XI-1-ethoxy-1-hexyloxyethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-1-Ethoxy-1-hexyloxyethane.

Structure

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

HMDB0037639
     RDKit          3D
xi-1-Ethoxy-1-hexyloxyethane
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.7932    1.2439   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -0.2492   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.7846   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.5295   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8972   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.9406    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    0.2908    1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.3271    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    1.1699    2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -0.9375    1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.2788    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -1.2121   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.7249   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    1.5835   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.5453   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -0.6066   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.7058   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -0.5210    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.9184   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.0416    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -1.0631   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.4450    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    1.3723   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    0.3814   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    1.9736   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8682    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.4026    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    0.6165    3.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.1356    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -0.6724    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.3284    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.6048   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.1976   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.8994   -1.4981 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END

HMDB0037639
     RDKit          3D
xi-1-Ethoxy-1-hexyloxyethane
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.7932    1.2439   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -0.2492   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.7846   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.5295   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8972   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.9406    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    0.2908    1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.3271    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    1.1699    2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -0.9375    1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.2788    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -1.2121   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.7249   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    1.5835   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.5453   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -0.6066   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.7058   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -0.5210    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.9184   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.0416    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -1.0631   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.4450    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    1.3723   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    0.3814   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    1.9736   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8682    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.4026    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    0.6165    3.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.1356    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -0.6724    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.3284    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.6048   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.1976   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.8994   -1.4981 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.612  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.946  -3.231   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    3   11   12                                                  
CONECT   11    5   10                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0037639
HETATM    1  C1  UNL     1       3.793   1.244  -1.594  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.762  -0.249  -1.458  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.031  -0.785  -0.280  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.585  -0.530  -0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.129   0.897  -0.086  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.405   0.941   0.071  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.801   0.291   1.212  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.173   0.327   1.362  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.446   1.170   2.619  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.687  -0.937   1.489  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.668  -1.279   0.594  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.195  -1.212  -0.837  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.547   1.725  -0.648  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.143   1.583  -2.445  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.848   1.545  -1.900  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.842  -0.607  -1.463  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.261  -0.706  -2.366  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.567  -0.521   0.678  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.150  -1.918  -0.343  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.151  -1.042   0.748  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.084  -1.063  -1.033  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.622   1.445   0.712  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.280   1.372  -1.088  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.784   0.381  -0.808  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.751   1.974  -0.017  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.654   0.868   0.524  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.526   1.403   2.689  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.059   0.617   3.491  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.931   2.136   2.443  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.590  -0.672   0.704  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.969  -2.328   0.782  1.00  0.00           H  
HETATM   32  H20 UNL     1      -2.136  -1.605  -0.830  1.00  0.00           H  
HETATM   33  H21 UNL     1      -3.249  -0.198  -1.260  1.00  0.00           H  
HETATM   34  H22 UNL     1      -3.768  -1.899  -1.498  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8
CONECT    8    9   10   26
CONECT    9   27   28   29
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   32   33   34
END

HMDB0037639
     RDKit          3D
xi-1-Ethoxy-1-hexyloxyethane
 34 33  0  0  0  0  0  0  0  0999 V2000
    3.7932    1.2439   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -0.2492   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.7846   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.5295   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1286    0.8972   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.9406    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    0.2908    1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.3271    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    1.1699    2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -0.9375    1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.2788    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -1.2121   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.7249   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    1.5835   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    1.5453   -1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -0.6066   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.7058   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -0.5210    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -1.9184   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.0416    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -1.0631   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.4450    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    1.3723   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    0.3814   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509    1.9736   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8682    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259    1.4026    2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    0.6165    3.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    2.1356    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -0.6724    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691   -2.3284    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.6048   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.1976   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683   -1.8994   -1.4981 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₂₂O₂

Average Molecular Weight

174.2805

Monoisotopic Molecular Weight

174.161979948

IUPAC Name

1-ethoxy-1-(hexyloxy)ethane

Traditional Name

hexane, 1-(1-ethoxyethoxy)-

CAS Registry Number

Not Available

SMILES

CCCCCCOC(C)OCC

InChI Identifier

InChI=1S/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3

InChI Key

YJYLJPSYBMNHTG-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

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037639)
Cell membrane (HMDB: HMDB0037639)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037639)

Source

Exogenous

Food

Food (HMDB: HMDB0037639)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037639)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037639)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3	ALOGPS
logP	2.99	ChemAxon
logS	-2.9	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	8	ChemAxon
Refractivity	51.53 m³·mol⁻¹	ChemAxon
Polarizability	22.38 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]+	141.376	31661259
DarkChem	[M-H]-	139.211	31661259
DeepCCS	[M+H]+	147.963	30932474
DeepCCS	[M-H]-	145.483	30932474
DeepCCS	[M-2H]-	182.106	30932474
DeepCCS	[M+Na]+	157.416	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	147.1	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	151.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-1-Ethoxy-1-hexyloxyethane	CCCCCCOC(C)OCC	1251.3	Standard polar	33892256
xi-1-Ethoxy-1-hexyloxyethane	CCCCCCOC(C)OCC	1103.0	Standard non polar	33892256
xi-1-Ethoxy-1-hexyloxyethane	CCCCCCOC(C)OCC	1099.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane EI-B (Non-derivatized)	splash10-00fv-9000000000-1d0c7482cc053b1dc6fd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane EI-B (Non-derivatized)	splash10-00fv-9000000000-1d0c7482cc053b1dc6fd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9200000000-8764684e98dc9c1d9e7e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 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 - xi-1-Ethoxy-1-hexyloxyethane 10V, Positive-QTOF	splash10-004i-5900000000-8a419879c61e9092aad6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 20V, Positive-QTOF	splash10-000i-9200000000-fa160d9181766e7cf972	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 40V, Positive-QTOF	splash10-059m-9000000000-61f922925a0ed2a865ae	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 10V, Negative-QTOF	splash10-00di-5900000000-064fd7372496258db261	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 20V, Negative-QTOF	splash10-0079-9300000000-b3bf32289a39abb92b9b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 40V, Negative-QTOF	splash10-01vn-9000000000-13a2b8e67be408292bbc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 10V, Positive-QTOF	splash10-059m-9100000000-3cee9331c0faa29a0827	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 20V, Positive-QTOF	splash10-0abd-9000000000-51e26f59aa333b795983	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 40V, Positive-QTOF	splash10-052f-9000000000-90d6f8128750a90675f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 10V, Negative-QTOF	splash10-0fbc-3900000000-d3f306e2a0dc90adbd28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 20V, Negative-QTOF	splash10-05fv-9000000000-057e59d800e9d2ffd10e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Ethoxy-1-hexyloxyethane 40V, Negative-QTOF	splash10-06xy-9000000000-5041c9b4b140bd50a250	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

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

FDB016755

KNApSAcK ID

Not Available

Chemspider ID

97310

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108244

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 xi-1-Ethoxy-1-hexyloxyethane (HMDB0037639)

MOL for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

3D MOL for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

3D SDF for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

3D-SDF for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

PDB for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

3D PDB for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

SMILES for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

INCHI for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

Structure for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

3D Structure for HMDB0037639 (xi-1-Ethoxy-1-hexyloxyethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra