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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-08 15:55:08 UTC

Update Date

2022-03-07 03:17:47 UTC

HMDB ID

HMDB0061816

Secondary Accession Numbers

HMDB61816

Metabolite Identification

Common Name

3,7-Dimethyl-2,6-octadien-1-ylacetate

Description

3,7-Dimethyl-2,6-octadien-1-ylacetate, also known as geraniol acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 3,7-Dimethyl-2,6-octadien-1-ylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061816
     RDKit          3D
3,7-Dimethyl-2,6-octadien-1-ylacetate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.7652    0.3669    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8338    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.8973    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.8160    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.8971    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.5425   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.3599   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.7746   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.1194   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.9628   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.6081   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.5005    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.7255   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.1449    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.2818    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.3110    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    0.5546    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.7091   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.3500    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -2.3205   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.1119    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.6090   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.6790   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.2264   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.0332   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.0517   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.9187   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4433    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    0.0324   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.8036   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.5243   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.9508    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.1399    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.8430    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HMDB0061816
     RDKit          3D
3,7-Dimethyl-2,6-octadien-1-ylacetate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.7652    0.3669    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8338    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.8973    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.8160    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.8971    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.5425   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.3599   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.7746   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.1194   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.9628   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.6081   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.5005    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.7255   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.1449    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.2818    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.3110    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    0.5546    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.7091   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.3500    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -2.3205   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.1119    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.6090   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.6790   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.2264   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.0332   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.0517   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.9187   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4433    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    0.0324   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.8036   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.5243   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.9508    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.1399    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.8430    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   11                                                       
CONECT    9    8   14                                                       
CONECT   10    1    2    6                                                  
CONECT   11    3    7    8                                                  
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0061816
HETATM    1  C1  UNL     1       4.765   0.367   1.405  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.933  -0.834   1.250  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.259  -1.897   1.834  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.796  -0.816   0.474  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.950  -1.897   0.269  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.832  -1.542  -0.611  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.657  -0.360  -1.133  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.566   0.775  -0.904  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.526  -0.119  -2.016  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.417   0.963  -1.469  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.936   0.608  -0.118  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.215   0.501   0.125  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.231   0.725  -0.931  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.677   0.145   1.488  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.133   1.282   1.551  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.443   0.311   2.285  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.361   0.555   0.483  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.585  -2.709  -0.196  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.584  -2.350   1.230  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.062  -2.321  -0.867  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.635   1.112   0.148  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.593   0.609  -1.286  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.218   1.679  -1.506  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.142   0.226  -3.000  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.116  -1.033  -2.194  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.281   1.052  -2.156  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.874   1.919  -1.390  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.197   0.443   0.655  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.006   0.032  -1.770  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.111   1.804  -1.246  1.00  0.00           H  
HETATM   31  H17 UNL     1      -5.248   0.524  -0.568  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.326   0.951   2.189  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.784   0.140   1.556  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.287  -0.843   1.810  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END

HMDB0061816
     RDKit          3D
3,7-Dimethyl-2,6-octadien-1-ylacetate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.7652    0.3669    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8338    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.8973    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.8160    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.8971    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.5425   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.3599   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.7746   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.1194   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.9628   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.6081   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.5005    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.7255   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.1449    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.2818    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.3110    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    0.5546    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.7091   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.3500    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -2.3205   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.1119    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.6090   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.6790   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.2264   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.0332   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.0517   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.9187   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4433    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    0.0324   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.8036   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.5243   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.9508    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.1399    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.8430    1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7-Dimethyl-2,6-octadien-1-ylacetic acid	Generator
Geraniol acetate	HMDB
Geraniol acetate, (e)-isomer	HMDB
Geraniol acetate, (Z)-isomer	HMDB
Nerol acetate	HMDB
3,7-Dimethylocta-2,6-dien-1-yl acetic acid	Generator
3,7-Dimethylocta-2,6-dienyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

3,7-dimethylocta-2,6-dien-1-yl acetate

Traditional Name

3,7-dimethylocta-2,6-dien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCOC(C)=O

InChI Identifier

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3

InChI Key

HIGQPQRQIQDZMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Monoterpenoid
Acyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

an ester (CPD-9758 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Source

Exogenous

Exogenous (HMDB: HMDB0061816)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	4.11	ALOGPS
logP	2.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.33 m³·mol⁻¹	ChemAxon
Polarizability	23.69 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]+	149.392	31661259
DarkChem	[M-H]-	144.703	31661259
DeepCCS	[M+H]+	145.897	30932474
DeepCCS	[M-H]-	142.553	30932474
DeepCCS	[M-2H]-	179.335	30932474
DeepCCS	[M+Na]+	154.915	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.7	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	150.7	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dimethyl-2,6-octadien-1-ylacetate	CC(C)=CCCC(C)=CCOC(C)=O	1748.7	Standard polar	33892256
3,7-Dimethyl-2,6-octadien-1-ylacetate	CC(C)=CCCC(C)=CCOC(C)=O	1384.4	Standard non polar	33892256
3,7-Dimethyl-2,6-octadien-1-ylacetate	CC(C)=CCCC(C)=CCOC(C)=O	1418.5	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 - 3,7-Dimethyl-2,6-octadien-1-ylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9400000000-f7513133120d5e44712a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 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 - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Positive-QTOF	splash10-000b-1900000000-e07e2965d977a6e2825d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Positive-QTOF	splash10-000i-5900000000-0e12bf37528a3f37d5e3	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Positive-QTOF	splash10-0gbc-9100000000-be8594ab8283a29ac1f3	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Negative-QTOF	splash10-0002-4900000000-7a2e3b89cdc43f9c6174	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Negative-QTOF	splash10-0a4i-9300000000-3c0cda66ebfc365b1b71	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Negative-QTOF	splash10-0a4l-9300000000-02983c019224fd67a6c7	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Negative-QTOF	splash10-0a4i-9700000000-54bc34ecd9f9dacdc08a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Negative-QTOF	splash10-0a4i-9000000000-6296a5192842df1dff7a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Negative-QTOF	splash10-0a4i-9000000000-bcc0fc45010d6ae8f610	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Positive-QTOF	splash10-001i-9400000000-2dc7f0e97def871b30ea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Positive-QTOF	splash10-001i-9100000000-cd3536d3a26bc48c9329	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Positive-QTOF	splash10-00kf-9000000000-b0d71f3b74e4ae6b7bec	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3,7-Dimethyl-2,6-octadien-1-ylacetate (HMDB0061816)

MOL for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

3D MOL for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

3D SDF for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

3D-SDF for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

PDB for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

3D PDB for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

SMILES for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

INCHI for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

Structure for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

3D Structure for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra