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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:56 UTC

Update Date

2023-02-21 17:25:49 UTC

HMDB ID

HMDB0037310

Secondary Accession Numbers

HMDB37310

Metabolite Identification

Common Name

1,1-Dimethoxydecane

Description

1,1-Dimethoxydecane 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-Dimethoxydecane is a citrus, green, and herbal tasting compound. 1,1-Dimethoxydecane has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 1,1-dimethoxydecane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,1-Dimethoxydecane.

Structure

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

HMDB0037310
     RDKit          3D
1,1-Dimethoxydecane
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.6226   -1.4926    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -0.0061    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.4237    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.3395   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.0787   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.2519   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    0.5420   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.1136   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    0.9019    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.4413    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    0.7174   -0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    1.5673   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -0.9486    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -1.3640    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -2.0964    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -1.7448    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.7916    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    0.1816    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.5284    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.0947    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    1.5097    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -0.1150   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -1.4430   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.7721   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.9382   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.3533   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.0436   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.3976    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.6044   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.3580   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.9616   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.9683    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.6821    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.9411    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.1586   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    2.5501   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    1.7385   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.4797    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.0086    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.0674    1.8007 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 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
 12 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END

HMDB0037310
     RDKit          3D
1,1-Dimethoxydecane
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.6226   -1.4926    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -0.0061    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.4237    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.3395   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.0787   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.2519   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    0.5420   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.1136   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    0.9019    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.4413    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    0.7174   -0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    1.5673   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -0.9486    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -1.3640    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -2.0964    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -1.7448    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.7916    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    0.1816    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.5284    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.0947    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    1.5097    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -0.1150   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -1.4430   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.7721   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.9382   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.3533   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.0436   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.3976    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.6044   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.3580   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.9616   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.9683    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.6821    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.9411    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.1586   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    2.5501   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    1.7385   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.4797    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.0086    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.0674    1.8007 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 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
 12 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  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      -0.279  -8.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.147 -11.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.407  -8.909   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.200  -8.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.379  -9.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.489 -10.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.078 -11.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.667 -11.899   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.927  -9.336   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13    2   12                                                       
CONECT   14    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0037310
HETATM    1  C1  UNL     1      -4.623  -1.493   1.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.726  -0.006   0.971  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.431   0.424   0.219  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.313  -0.339  -1.049  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.213  -0.079  -1.972  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.805  -0.252  -1.626  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.168   0.542  -0.565  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.325   0.114  -0.516  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.035   0.902   0.563  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.477   0.441   0.561  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.983   0.717  -0.710  1.00  0.00           O  
HETATM   12  C11 UNL     1       5.091   1.567  -0.640  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.453  -0.949   0.700  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.150  -1.364   1.827  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.928  -2.096   0.389  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.544  -1.745   1.454  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.173  -1.792   2.167  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.606   0.182   0.352  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.728   0.528   1.942  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.645   0.095   0.957  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.503   1.510   0.100  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.282  -0.115  -1.619  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.413  -1.443  -0.839  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.400  -0.772  -2.877  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.389   0.938  -2.485  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.559  -1.353  -1.423  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.204  -0.044  -2.580  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.539   0.398   0.444  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.125   1.604  -0.884  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.820   0.358  -1.478  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.410  -0.962  -0.322  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.919   1.968   0.340  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.585   0.682   1.562  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.042   0.941   1.368  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.921   1.159  -0.060  1.00  0.00           H  
HETATM   36  H22 UNL     1       4.731   2.550  -0.268  1.00  0.00           H  
HETATM   37  H23 UNL     1       5.439   1.739  -1.679  1.00  0.00           H  
HETATM   38  H24 UNL     1       4.071  -2.480   1.847  1.00  0.00           H  
HETATM   39  H25 UNL     1       3.647  -1.009   2.766  1.00  0.00           H  
HETATM   40  H26 UNL     1       5.218  -1.067   1.801  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   13   34
CONECT   11   12
CONECT   12   35   36   37
CONECT   13   14
CONECT   14   38   39   40
END

HMDB0037310
     RDKit          3D
1,1-Dimethoxydecane
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.6226   -1.4926    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -0.0061    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    0.4237    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -0.3395   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134   -0.0787   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.2519   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    0.5420   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.1136   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    0.9019    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.4413    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    0.7174   -0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    1.5673   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -0.9486    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -1.3640    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -2.0964    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -1.7448    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728   -1.7916    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    0.1816    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.5284    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.0947    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    1.5097    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -0.1150   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127   -1.4430   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.7721   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    0.9382   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -1.3533   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.0436   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.3976    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    1.6044   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.3580   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.9616   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.9683    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.6821    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419    0.9411    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    1.1586   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    2.5501   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4387    1.7385   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.4797    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -1.0086    2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -1.0674    1.8007 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 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
 12 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Dimethoxy-decane	HMDB
10,10-Dimethoxydecane	HMDB
Aldehyde C-10 dimethylacetal	HMDB
Capraldehyde dimethyl acetal	HMDB
Decanal dimethyl acetal	HMDB
Decanal, dimethyl acetal	HMDB
Decanal, dimethyl acetal (8ci)	HMDB
Decanal, dimethylacetal	HMDB
Decylaldehyde dimethyl acetal	HMDB
Decylaldehyde dimethylacetal	HMDB
Decylaldehyde dma	HMDB
FEMA 2363	HMDB
N-Decanal dimethyl acetal	HMDB

Chemical Formula

C₁₂H₂₆O₂

Average Molecular Weight

202.3336

Monoisotopic Molecular Weight

202.193280076

IUPAC Name

1,1-dimethoxydecane

Traditional Name

decane, 1,1-dimethoxy-

CAS Registry Number

7779-41-1

SMILES

CCCCCCCCCC(OC)OC

InChI Identifier

InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3

InChI Key

NCRNCSZWOOYBQF-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

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0037310)

Exogenous

Food

Food (HMDB: HMDB0037310)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Exogenous (HMDB: HMDB0037310)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037310)

Role

Biological role

Energy source (HMDB: HMDB0037310)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037310)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037310)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	218.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	4.079 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0079 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.17	ChemAxon
logS	-4.4	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	10	ChemAxon
Refractivity	60.38 m³·mol⁻¹	ChemAxon
Polarizability	26.24 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]+	150.683	31661259
DarkChem	[M-H]-	149.896	31661259
DeepCCS	[M+H]+	150.78	30932474
DeepCCS	[M-H]-	146.759	30932474
DeepCCS	[M-2H]-	184.29	30932474
DeepCCS	[M+Na]+	159.938	30932474
AllCCS	[M+H]+	155.6	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.9	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	156.9	32859911
AllCCS	[M+HCOO]-	158.7	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.	8.54 minutes	32390414
Predicted by Siyang on May 30, 2022	21.0272 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.3 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2735.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	694.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	422.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	424.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	867.1 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	845.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1931.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	585.2 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	1731.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	620.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	502.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	702.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	677.5 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dimethoxydecane	CCCCCCCCCC(OC)OC	1566.9	Standard polar	33892256
1,1-Dimethoxydecane	CCCCCCCCCC(OC)OC	1351.8	Standard non polar	33892256
1,1-Dimethoxydecane	CCCCCCCCCC(OC)OC	1343.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,1-Dimethoxydecane EI-B (Non-derivatized)	splash10-004i-9000000000-362896b800f5af033836	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Dimethoxydecane EI-B (Non-derivatized)	splash10-004i-9000000000-362896b800f5af033836	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxydecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9400000000-d3bf755b3747bbdcd8cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxydecane 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 - 1,1-Dimethoxydecane 10V, Positive-QTOF	splash10-0udi-0390000000-b1f688443f9328982dca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 20V, Positive-QTOF	splash10-0udi-5950000000-43a22574c8ed19ec34df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 40V, Positive-QTOF	splash10-052f-9100000000-5eeb78af1a47fc0b1043	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 10V, Negative-QTOF	splash10-0udi-0190000000-eb92df4c9de2815b69f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 20V, Negative-QTOF	splash10-0udi-1690000000-ac939bcc2e102c935e39	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 40V, Negative-QTOF	splash10-0ap0-5900000000-be6f0485f0d8e4062bc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 10V, Positive-QTOF	splash10-0zmi-9330000000-4acf8f634e781ea6f369	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 20V, Positive-QTOF	splash10-0a4i-9000000000-0e333fa46beb434d802c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 40V, Positive-QTOF	splash10-0a4l-9000000000-1d28953c3f631fabb910	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 10V, Negative-QTOF	splash10-0udi-0290000000-afc588f42f8c40adcac3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 20V, Negative-QTOF	splash10-0udi-0970000000-16bddaaadafed56f380c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxydecane 40V, Negative-QTOF	splash10-0abi-9500000000-0495c6a0893de4044953	2021-09-24	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

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

FDB016329

KNApSAcK ID

Not Available

Chemspider ID

22921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24513

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018261

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-Dimethoxydecane (HMDB0037310)

MOL for HMDB0037310 (1,1-Dimethoxydecane)

3D MOL for HMDB0037310 (1,1-Dimethoxydecane)

3D SDF for HMDB0037310 (1,1-Dimethoxydecane)

3D-SDF for HMDB0037310 (1,1-Dimethoxydecane)

PDB for HMDB0037310 (1,1-Dimethoxydecane)

3D PDB for HMDB0037310 (1,1-Dimethoxydecane)

SMILES for HMDB0037310 (1,1-Dimethoxydecane)

INCHI for HMDB0037310 (1,1-Dimethoxydecane)

Structure for HMDB0037310 (1,1-Dimethoxydecane)

3D Structure for HMDB0037310 (1,1-Dimethoxydecane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra