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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:53:26 UTC

Update Date

2023-02-21 17:28:13 UTC

HMDB ID

HMDB0040361

Secondary Accession Numbers

HMDB40361

Metabolite Identification

Common Name

1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene

Description

1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene.

Structure

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

HMDB0040361
     RDKit          3D
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.2635    2.4279    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    1.2016    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.2791   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.0279   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.3950    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.7833    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.4538   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2408    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.6975    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.2704    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.1005    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.1848    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.0700   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.5350   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.9428   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    2.4794    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    3.0968    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.7476   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.7640    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -3.2075   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.6432    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -3.4044    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.9041   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.5405   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    0.2529    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.2053    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.7321    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -1.2734    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.2605    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -1.8661    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2513    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.0880    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    0.9099   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    0.3624   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    1.5917   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.1320   -2.9044 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0040361
     RDKit          3D
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.2635    2.4279    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    1.2016    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.2791   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.0279   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.3950    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.7833    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.4538   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2408    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.6975    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.2704    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.1005    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.1848    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.0700   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.5350   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.9428   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    2.4794    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    3.0968    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.7476   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.7640    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -3.2075   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.6432    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -3.4044    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.9041   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.5405   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    0.2529    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.2053    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.7321    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -1.2734    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.2605    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -1.8661    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2513    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.0880    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    0.9099   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    0.3624   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    1.5917   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.1320   -2.9044 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.335   3.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.335   1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.667   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666   1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001   3.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.335   0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.335  -0.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.667  -1.541   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.667  -3.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.001  -1.541   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.001  -3.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0040361
HETATM    1  C1  UNL     1      -2.264   2.428   0.335  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.833   1.202   0.549  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.657   0.279  -0.479  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.198  -1.028  -0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.936  -1.395   0.053  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.570  -2.783   0.551  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.131  -0.454  -0.352  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.019  -0.241   0.865  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.131   0.698   0.558  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.362   0.270   0.687  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.641  -1.100   1.123  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.480   1.185   0.388  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.980   0.070  -0.989  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.043   0.535  -2.299  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.649   2.943  -0.572  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.177   2.479   0.321  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.606   3.097   1.182  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.064   0.748  -1.267  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.958  -1.764   0.304  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.086  -3.208  -0.238  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.021  -2.643   1.489  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.466  -3.404   0.620  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.797  -0.904  -1.138  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.222   0.540  -0.653  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.415   0.253   1.676  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.409  -1.205   1.165  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.901   1.732   0.229  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.183  -1.273   2.143  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.736  -1.260   1.233  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.189  -1.866   0.455  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.158   2.251   0.365  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.318   1.088   1.121  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.936   0.910  -0.603  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.066   0.362  -2.663  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.804   1.592  -2.411  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.379  -0.132  -2.904  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   13   18
CONECT    4    5    5   19
CONECT    5    6    7
CONECT    6   20   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   27
CONECT   10   11   12
CONECT   11   28   29   30
CONECT   12   31   32   33
CONECT   13   14
CONECT   14   34   35   36
END

HMDB0040361
     RDKit          3D
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.2635    2.4279    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    1.2016    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.2791   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.0279   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.3950    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.7833    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.4538   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2408    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.6975    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.2704    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.1005    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.1848    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.0700   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.5350   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.9428   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    2.4794    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    3.0968    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.7476   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.7640    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -3.2075   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.6432    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -3.4044    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.9041   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.5405   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    0.2529    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.2053    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.7321    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -1.2734    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.2605    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -1.8661    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2513    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.0880    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    0.9099   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    0.3624   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    1.5917   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.1320   -2.9044 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene, 9ci	HMDB
Citral dimethyl acetal	HMDB
FEMA 2305	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

Traditional Name

(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

CAS Registry Number

7549-37-3

SMILES

COC(OC)\C=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-

InChI Key

ZSKAJFSSXURRGL-LUAWRHEFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040361)

Source

Endogenous

Endogenous (HMDB: HMDB0040361)

Animal

Animal (HMDB: HMDB0040361)

Exogenous

Food

Food (HMDB: HMDB0040361)

Exogenous (HMDB: HMDB0040361)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040361)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040361)

Lipid metabolism pathway (HMDB: HMDB0040361)

Cellular process

Cell signaling (HMDB: HMDB0040361)

Biochemical process

Lipid transport (HMDB: HMDB0040361)

Role

Biological role

Energy source (HMDB: HMDB0040361)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040361)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040361)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	105.00 to 106.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	23.74 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.566 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	3.13	ALOGPS
logP	3.42	ChemAxon
logS	-3	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	6	ChemAxon
Refractivity	61.71 m³·mol⁻¹	ChemAxon
Polarizability	24.25 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]+	151.853	31661259
DarkChem	[M-H]-	147.943	31661259
DeepCCS	[M+H]+	150.74	30932474
DeepCCS	[M-H]-	148.382	30932474
DeepCCS	[M-2H]-	183.141	30932474
DeepCCS	[M+Na]+	157.741	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	153.2	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.	7.65 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9377 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2712.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	572.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	227.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	355.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	609.3 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	693.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1565.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	593.1 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	1154.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	454.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	400.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	592.1 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene	COC(OC)\C=C(\C)CCC=C(C)C	1809.0	Standard polar	33892256
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene	COC(OC)\C=C(\C)CCC=C(C)C	1313.6	Standard non polar	33892256
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene	COC(OC)\C=C(\C)CCC=C(C)C	1322.0	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-Dimethoxy-3,7-dimethyl-2,6-octadiene EI-B (Non-derivatized)	splash10-00xu-9200000000-3a4f5968d8c2a3615e4d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene EI-B (Non-derivatized)	splash10-00xu-9200000000-3a4f5968d8c2a3615e4d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9700000000-5775dc5225db22486360	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 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-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOF	splash10-0002-0900000000-05edc4a33af975a2d115	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOF	splash10-0a4i-5900000000-10a8a0b1315098cb0d7f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOF	splash10-066r-9100000000-5cc249bec305bda89ff1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOF	splash10-0002-0900000000-8e9e7295b8b79c276b11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOF	splash10-0002-0900000000-041d9c9dbf9c945080ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOF	splash10-05fr-1900000000-319e3d3bf9c0025446e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Negative-QTOF	splash10-006t-0900000000-63c75f154362dbed106f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Negative-QTOF	splash10-00di-0900000000-04000f10fc3dcc2c15ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Negative-QTOF	splash10-00bd-1900000000-0de350952c133979c499	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 10V, Positive-QTOF	splash10-0ce9-9800000000-2eb9bc097a17ef3a1b16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 20V, Positive-QTOF	splash10-001i-9100000000-c8d7b7839a2cdb3394bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene 40V, Positive-QTOF	splash10-05mo-9100000000-b4cb3e2bad7a91d04241	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

FDB020090

KNApSAcK ID

C00054023

Chemspider ID

4509326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352436

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003452

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene (HMDB0040361)

MOL for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

3D MOL for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

3D SDF for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

3D-SDF for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

PDB for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

3D PDB for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

SMILES for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

INCHI for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

Structure for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

3D Structure for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra