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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:06:05 UTC

Update Date

2023-02-21 17:25:00 UTC

HMDB ID

HMDB0036034

Secondary Accession Numbers

HMDB36034

Metabolite Identification

Common Name

6,6-Dimethoxy-2,5,5-trimethyl-2-hexene

Description

6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 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. 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene is a citrus, fresh, and grapefruit peel tasting compound. Based on a literature review very few articles have been published on 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene.

Structure

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

HMDB0036034
     RDKit          3D
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.4355    2.4337   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.1333   -1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.3123   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.7639    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -0.9112    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -0.1959   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.9696   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -0.9824   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.1315   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.4925    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -0.4327    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.2220    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -0.9839    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    2.8818   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    2.4487    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    3.0447   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.9176    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.8202    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.0162    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -1.1406    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    1.6462   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.5264   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.5677   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.9863   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.4936   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.0492   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.5965   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.9740    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.0717    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    1.2702    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2297    3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -0.2563    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -2.0953    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.5709    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.6390   -0.7664 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
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0036034
     RDKit          3D
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.4355    2.4337   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.1333   -1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.3123   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.7639    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -0.9112    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -0.1959   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.9696   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -0.9824   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.1315   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.4925    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -0.4327    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.2220    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -0.9839    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    2.8818   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    2.4487    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    3.0447   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.9176    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.8202    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.0162    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -1.1406    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    1.6462   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.5264   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.5677   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.9863   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.4936   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.0492   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.5965   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.9740    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.0717    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    1.2702    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2297    3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -0.2563    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -2.0953    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.5709    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.6390   -0.7664 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
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  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      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.976   0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.357   2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   13                                                            
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    1    2    7                                                  
CONECT   10   11   12   13                                                  
CONECT   11    3    4    8   10                                             
CONECT   12    5   10                                                       
CONECT   13    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0036034
HETATM    1  C1  UNL     1      -2.435   2.434  -0.522  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.359   1.133  -1.028  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.600   0.312  -0.168  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.401  -0.764   0.170  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.664  -0.911   1.506  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.439  -0.196  -0.990  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.397   0.970  -1.513  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.908  -0.982  -2.192  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.409  -1.132  -0.161  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.983  -0.492   1.041  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.288  -0.433   1.223  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.810   0.222   2.451  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.286  -0.984   0.270  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.411   2.882  -0.420  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.872   2.449   0.485  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.978   3.045  -1.265  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.262   0.918   0.687  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.328  -1.820   1.616  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.146  -0.016   1.950  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.776  -1.141   2.112  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.663   1.646  -0.694  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.233   1.526  -2.244  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.257   0.568  -2.065  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.044  -0.986  -2.913  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.797  -0.494  -2.609  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.111  -2.049  -1.886  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.203  -1.596  -0.762  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.270  -1.974   0.147  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.316  -0.072   1.768  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.089   1.270   2.142  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.078   0.230   3.281  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.737  -0.256   2.826  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.244  -2.095   0.310  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.276  -0.571   0.462  1.00  0.00           H  
HETATM   35  H22 UNL     1       3.000  -0.639  -0.766  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    6   17
CONECT    4    5
CONECT    5   18   19   20
CONECT    6    7    8    9
CONECT    7   21   22   23
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   30   31   32
CONECT   13   33   34   35
END

HMDB0036034
     RDKit          3D
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.4355    2.4337   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.1333   -1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6002    0.3123   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.7639    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -0.9112    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -0.1959   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.9696   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -0.9824   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -1.1315   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.4925    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -0.4327    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.2220    2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -0.9839    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    2.8818   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    2.4487    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    3.0447   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    0.9176    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -1.8202    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.0162    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -1.1406    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    1.6462   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.5264   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.5677   -2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.9863   -2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.4936   -2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.0492   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.5965   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -1.9740    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.0717    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    1.2702    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    0.2297    3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -0.2563    2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -2.0953    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -0.5709    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.6390   -0.7664 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
  3  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1-Dimethoxy-2,2,5-trimethylhex-4-ene	HMDB
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene, 9ci	HMDB
6,6-Dimethoxy-2,5,5-trimethylhex-2-ene	HMDB
Methyl pamplemousse	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

6,6-dimethoxy-2,5,5-trimethylhex-2-ene

Traditional Name

6,6-dimethoxy-2,5,5-trimethylhex-2-ene

CAS Registry Number

67674-46-8

SMILES

COC(OC)C(C)(C)CC=C(C)C

InChI Identifier

InChI=1S/C11H22O2/c1-9(2)7-8-11(3,4)10(12-5)13-6/h7,10H,8H2,1-6H3

InChI Key

RDHNTAXPFZIMDN-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: HMDB0036034)

Exogenous

Food

Food (HMDB: HMDB0036034)

Exogenous (HMDB: HMDB0036034)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036034)

Role

Biological role

Energy source (HMDB: HMDB0036034)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036034)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	214.00 to 215.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	66 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	2.908 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	2.99	ALOGPS
logP	3.24	ChemAxon
logS	-2.6	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	5	ChemAxon
Refractivity	56.14 m³·mol⁻¹	ChemAxon
Polarizability	22.76 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]+	145.715	31661259
DarkChem	[M-H]-	141.914	31661259
DeepCCS	[M+H]+	148.173	30932474
DeepCCS	[M-H]-	145.652	30932474
DeepCCS	[M-2H]-	181.151	30932474
DeepCCS	[M+Na]+	156.399	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	149.9	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.	6.29 minutes	32390414
Predicted by Siyang on May 30, 2022	16.629 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2568.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	533.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	300.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	562.6 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	627.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1335.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	567.0 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	1175.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	380.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	532.1 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene	COC(OC)C(C)(C)CC=C(C)C	1332.0	Standard polar	33892256
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene	COC(OC)C(C)(C)CC=C(C)C	1154.9	Standard non polar	33892256
6,6-Dimethoxy-2,5,5-trimethyl-2-hexene	COC(OC)C(C)(C)CC=C(C)C	1150.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene GC-MS (Non-derivatized) - 70eV, Positive	splash10-07kf-9500000000-3486b09698155ed25a0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 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 - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 10V, Positive-QTOF	splash10-000i-0900000000-31439adf17186f9cdae4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 20V, Positive-QTOF	splash10-00kr-3900000000-1a8e48006891d595ea6b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 40V, Positive-QTOF	splash10-0295-9300000000-ecffe54c238e4a8f7b7e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 10V, Negative-QTOF	splash10-000i-0900000000-ebf3e136aec0ce05977b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 20V, Negative-QTOF	splash10-000i-0900000000-e39cc47d65135fd992b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 40V, Negative-QTOF	splash10-00kr-6900000000-96154ec957b6f39f1fbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 10V, Negative-QTOF	splash10-000i-0900000000-c324d4b53323d3d6b144	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 20V, Negative-QTOF	splash10-0fk9-0900000000-f9b2a1dd7ee96f85fbf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 40V, Negative-QTOF	splash10-052e-9500000000-6e8519c5f992b486f58a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 10V, Positive-QTOF	splash10-08fr-9700000000-a15201b6c255c3a9d7e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 20V, Positive-QTOF	splash10-00kr-9000000000-6c3228ad983eb9609640	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene 40V, Positive-QTOF	splash10-014l-9000000000-c0a05bbe234a4194d30c	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+H]+)	2023-02-04	FELIX lab	View Spectrum
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

FDB014853

KNApSAcK ID

Not Available

Chemspider ID

96095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

106766

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1042632

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 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene (HMDB0036034)

MOL for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

3D MOL for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

3D SDF for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

3D-SDF for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

PDB for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

3D PDB for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

SMILES for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

INCHI for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

Structure for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

3D Structure for HMDB0036034 (6,6-Dimethoxy-2,5,5-trimethyl-2-hexene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra