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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:56:48 UTC

Update Date

2023-02-21 17:23:55 UTC

HMDB ID

HMDB0034151

Secondary Accession Numbers

HMDB34151

Metabolite Identification

Common Name

1,1-Dimethoxynonane

Description

1,1-Dimethoxynonane 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-Dimethoxynonane is a citrus, floral, and fresh tasting compound. 1,1-Dimethoxynonane has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 1,1-dimethoxynonane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1-Dimethoxynonane.

Structure

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

HMDB0034151
     RDKit          3D
1,1-Dimethoxynonane
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.3959   -0.4976   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -0.3689    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.3687   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2427    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.2572    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.8450   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    1.1105   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    1.4200   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.3619   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.8164   -0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -1.9713   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    0.7937    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    0.8129    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.8928    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -1.2796   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.4404   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.2987    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    0.4779    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    0.5422   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.2651   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -1.0333    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    0.7276    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -0.3877    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -1.2674   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.8047   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7147   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.9420   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    0.2577   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    1.5735   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    2.4339   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.1790    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0381    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -2.0964    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -2.8837   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    1.5107    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1917    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.2091    1.6449 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
  9 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
M  END

HMDB0034151
     RDKit          3D
1,1-Dimethoxynonane
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.3959   -0.4976   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -0.3689    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.3687   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2427    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.2572    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.8450   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    1.1105   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    1.4200   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.3619   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.8164   -0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -1.9713   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    0.7937    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    0.8129    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.8928    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -1.2796   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.4404   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.2987    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    0.4779    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    0.5422   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.2651   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -1.0333    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    0.7276    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -0.3877    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -1.2674   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.8047   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7147   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.9420   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    0.2577   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    1.5735   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    2.4339   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.1790    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0381    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -2.0964    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -2.8837   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    1.5107    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1917    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.2091    1.6449 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
  9 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  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       1.200  -8.268   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       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.379  -9.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.489 -10.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.078 -11.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.667 -11.899   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      11.927  -9.336   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
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   13                                                  
CONECT   12    2   11                                                       
CONECT   13    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0034151
HETATM    1  C1  UNL     1       5.396  -0.498  -0.271  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.257  -0.369   0.708  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.924  -0.369  -0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.781  -0.243   0.909  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.406  -0.257   0.226  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.275   0.845  -0.715  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.907   1.110  -1.513  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.220   1.420  -0.989  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.896   0.362  -0.163  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.094  -0.816  -0.872  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.809  -1.971  -0.199  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.251   0.794   0.093  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.467   0.813   1.439  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.315  -0.893   0.197  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.081  -1.280  -1.018  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.577   0.440  -0.840  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.271  -1.299   1.334  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.343   0.478   1.390  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.945   0.542  -0.698  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.811  -1.265  -0.658  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.849  -1.033   1.668  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.882   0.728   1.479  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.304  -0.388   1.033  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.417  -1.267  -0.299  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.617   1.805  -0.195  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.134   0.715  -1.465  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.612   1.942  -2.252  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.048   0.258  -2.276  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.933   1.574  -1.871  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.310   2.434  -0.495  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.500   0.179   0.822  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.468  -2.038   0.716  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.771  -2.096   0.143  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.025  -2.884  -0.835  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.765   1.511   1.963  1.00  0.00           H  
HETATM   36  H23 UNL     1      -4.407  -0.192   1.891  1.00  0.00           H  
HETATM   37  H24 UNL     1      -5.495   1.209   1.645  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   12   31
CONECT   10   11
CONECT   11   32   33   34
CONECT   12   13
CONECT   13   35   36   37
END

HMDB0034151
     RDKit          3D
1,1-Dimethoxynonane
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.3959   -0.4976   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -0.3689    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.3687   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2427    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058   -0.2572    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.8450   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    1.1105   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    1.4200   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    0.3619   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -0.8164   -0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -1.9713   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    0.7937    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4672    0.8129    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.8928    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -1.2796   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    0.4404   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -1.2987    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    0.4779    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    0.5422   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114   -1.2651   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -1.0333    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    0.7276    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -0.3877    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -1.2674   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.8047   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342    0.7147   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.9420   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    0.2577   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    1.5735   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    2.4339   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.1790    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -2.0381    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -2.0964    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -2.8837   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    1.5107    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1917    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.2091    1.6449 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
  9 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Dimethoxy-nonane	HMDB
1,1-Dimethoxynonane, 9ci	HMDB
N-Nonanal dimethyl acetal	HMDB
Nonanal dimethyl acetal	HMDB

Chemical Formula

C₁₁H₂₄O₂

Average Molecular Weight

188.3071

Monoisotopic Molecular Weight

188.177630012

IUPAC Name

1,1-dimethoxynonane

Traditional Name

1,1-dimethoxynonane

CAS Registry Number

18824-63-0

SMILES

CCCCCCCCC(OC)OC

InChI Identifier

InChI=1S/C11H24O2/c1-4-5-6-7-8-9-10-11(12-2)13-3/h11H,4-10H2,1-3H3

InChI Key

LYLVOCPDQAOQKL-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: HMDB0034151)

Exogenous

Food

Food (HMDB: HMDB0034151)

Fruit

Berry

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

Exogenous (HMDB: HMDB0034151)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034151)

Role

Biological role

Energy source (HMDB: HMDB0034151)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034151)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	62.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	37.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.569 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.72	ChemAxon
logS	-3.8	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	9	ChemAxon
Refractivity	55.78 m³·mol⁻¹	ChemAxon
Polarizability	24.43 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]+	147.175	31661259
DarkChem	[M-H]-	144.826	31661259
DeepCCS	[M+H]+	147.916	30932474
DeepCCS	[M-H]-	144.115	30932474
DeepCCS	[M-2H]-	181.524	30932474
DeepCCS	[M+Na]+	156.857	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	154.3	32859911
AllCCS	[M+Na]+	155.3	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	154.4	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.	7.84 minutes	32390414
Predicted by Siyang on May 30, 2022	19.8772 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.33 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	2617.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	661.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	251.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	410.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	398.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	818.0 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	800.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1821.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	560.8 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	1653.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	576.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	478.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	671.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	658.5 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dimethoxynonane	CCCCCCCCC(OC)OC	1464.2	Standard polar	33892256
1,1-Dimethoxynonane	CCCCCCCCC(OC)OC	1253.1	Standard non polar	33892256
1,1-Dimethoxynonane	CCCCCCCCC(OC)OC	1239.3	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-Dimethoxynonane EI-B (Non-derivatized)	splash10-004i-9000000000-323f734751d631abb1c2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Dimethoxynonane EI-B (Non-derivatized)	splash10-004i-9000000000-323f734751d631abb1c2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxynonane GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9300000000-a18dd82def50624a3db5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxynonane 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-Dimethoxynonane 10V, Positive-QTOF	splash10-000i-1900000000-02f5e7a37f7f00a10406	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Positive-QTOF	splash10-000i-5900000000-59677eadb08791b698d2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Positive-QTOF	splash10-052f-9100000000-3c96aeaef9d526c99fe0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 10V, Negative-QTOF	splash10-000i-0900000000-e7fb7b8154e1a394acc2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Negative-QTOF	splash10-000i-1900000000-3afe1fd4ffd6b8b3a92a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Negative-QTOF	splash10-0a6r-6900000000-15e9ef26b22002bc7585	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 10V, Negative-QTOF	splash10-000i-0900000000-6100f9db6399f061ed11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Negative-QTOF	splash10-08g0-0900000000-5620b6ae6d308ea069c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Negative-QTOF	splash10-05fr-9400000000-58e0e140145165b9844f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 10V, Positive-QTOF	splash10-0c09-9500000000-1faa9d05a748cac3cbec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 20V, Positive-QTOF	splash10-0abl-9000000000-e1f1dce5832e899a0453	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxynonane 40V, Positive-QTOF	splash10-0a4l-9000000000-d7c91b452b6e95af6055	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

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

FDB012433

KNApSAcK ID

Not Available

Chemspider ID

79223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87813

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1017811

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-Dimethoxynonane (HMDB0034151)

MOL for HMDB0034151 (1,1-Dimethoxynonane)

3D MOL for HMDB0034151 (1,1-Dimethoxynonane)

3D SDF for HMDB0034151 (1,1-Dimethoxynonane)

3D-SDF for HMDB0034151 (1,1-Dimethoxynonane)

PDB for HMDB0034151 (1,1-Dimethoxynonane)

3D PDB for HMDB0034151 (1,1-Dimethoxynonane)

SMILES for HMDB0034151 (1,1-Dimethoxynonane)

INCHI for HMDB0034151 (1,1-Dimethoxynonane)

Structure for HMDB0034151 (1,1-Dimethoxynonane)

3D Structure for HMDB0034151 (1,1-Dimethoxynonane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra