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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:08:12 UTC

Update Date

2023-02-21 17:28:42 UTC

HMDB ID

HMDB0041449

Secondary Accession Numbers

HMDB41449

Metabolite Identification

Common Name

[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde

Description

[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 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 [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde.

Structure

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

HMDB0041449
     RDKit          3D
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0679   -1.0339    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -0.0990   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -0.0179   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.6541   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.5761    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    0.1659   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.1047    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.4861    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.3273   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.4441    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.8497   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.9894    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.2726    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.3000    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.5244    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.7587    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -1.6658    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    0.8583   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -0.9673   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    0.1757   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.3402   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -0.1325    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    1.5877    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.9098   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -0.8467   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -0.6089    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    2.2523    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.7040    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    1.5484    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.3206   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    0.3716   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -1.2984    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.4258    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -1.2622   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.7831    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    1.1966    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
M  END


  Mrv0541 05061312402D          

 14 13  0  0  0  0            999 V2000
   -5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041449

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCOCC=O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3

> <INCHI_KEY>
LMETVDMCIJNNKH-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39986283645002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.714548877

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.742200173462845

> <JCHEM_PKA_STRONGEST_BASIC>
-4.172706737131598

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.39650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041449
     RDKit          3D
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0679   -1.0339    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -0.0990   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -0.0179   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.6541   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.5761    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    0.1659   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.1047    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.4861    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.3273   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.4441    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.8497   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.9894    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.2726    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.3000    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.5244    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.7587    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -1.6658    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    0.8583   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -0.9673   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    0.1757   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.3402   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -0.1325    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    1.5877    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.9098   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -0.8467   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -0.6089    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    2.2523    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.7040    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    1.5484    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.3206   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    0.3716   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -1.2984    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.4258    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -1.2622   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.7831    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    1.1966    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  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      -9.955   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.621   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.621   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.716   3.437   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4   11                                                       
CONECT    6    4   12                                                       
CONECT    7    9   12                                                       
CONECT    8   10   13                                                       
CONECT    9    7   14                                                       
CONECT   10    8   14                                                       
CONECT   11    1    2    5                                                  
CONECT   12    3    6    7                                                  
CONECT   13    8                                                            
CONECT   14    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0041449
HETATM    1  C1  UNL     1       4.068  -1.034   0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.067  -0.099  -0.480  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.248  -0.018  -1.365  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.028   0.654  -0.706  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.847   0.576   0.176  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.643   0.166  -0.647  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.541   0.105   0.326  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.686   1.486   0.907  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.732  -0.327  -0.470  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.993  -0.444   0.318  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.008  -0.850  -0.539  1.00  0.00           O  
HETATM   12  C11 UNL     1      -5.223  -0.989   0.091  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.702   0.273   0.712  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.764   0.300   1.305  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.945  -0.524   1.636  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.205  -1.759   0.582  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.967  -1.666   0.612  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.904   0.858  -1.095  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.833  -0.967  -1.397  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.955   0.176  -2.439  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.023   1.340  -1.540  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.053  -0.132   0.993  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.687   1.588   0.641  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.385   0.910  -1.400  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.810  -0.847  -1.048  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.265  -0.609   1.108  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.359   2.252   0.196  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.709   1.704   1.273  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.005   1.548   1.796  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.503  -1.321  -0.904  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.858   0.372  -1.321  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.848  -1.298   1.042  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.258   0.426   0.916  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.970  -1.262  -0.686  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.112  -1.783   0.858  1.00  0.00           H  
HETATM   36  H22 UNL     1      -5.139   1.197   0.664  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    4
CONECT    3   18   19   20
CONECT    4    5   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    9   26
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12
CONECT   12   13   34   35
CONECT   13   14   14   36
END

HMDB0041449
     RDKit          3D
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.0679   -1.0339    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -0.0990   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -0.0179   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    0.6541   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.5761    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    0.1659   -0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.1047    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.4861    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.3273   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.4441    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.8497   -0.5393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232   -0.9894    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.2726    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.3000    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.5244    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.7587    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -1.6658    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    0.8583   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -0.9673   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    0.1757   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.3402   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -0.1325    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    1.5877    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.9098   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -0.8467   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2653   -0.6089    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    2.2523    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.7040    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    1.5484    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -1.3206   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    0.3716   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485   -1.2984    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    0.4258    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -1.2622   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.7831    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    1.1966    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
((3,7-Dimethyl-6-octenyl)oxy)-acetaldehyde	HMDB
((3,7-Dimethyl-6-octenyl)oxy)acetaldehyde	HMDB
2-((3,7-Dimethyl-6-octen-1-yl)oxy)-acetaldehyde	HMDB
6,10-Dimethyl-3-oxa-9-undecanal	HMDB
6,10-Dimethyl-3-oxa-9-undecenal	HMDB
Citronelloxyacetaldehyde	HMDB
Citronellyloxyacetaldehyde	HMDB
FEMA 2310	HMDB
Muget aldehyde	HMDB
Muguet aldehyde	HMDB
[(3,7-Dimethyl-6-octenyl)oxy]-acetaldehyde	HMDB

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde

Traditional Name

2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde

CAS Registry Number

7492-67-3

SMILES

CC(CCOCC=O)CCC=C(C)C

InChI Identifier

InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3

InChI Key

LMETVDMCIJNNKH-UHFFFAOYSA-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
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041449)

Source

Endogenous

Endogenous (HMDB: HMDB0041449)

Animal

Animal (HMDB: HMDB0041449)

Exogenous

Food

Food (HMDB: HMDB0041449)

Exogenous (HMDB: HMDB0041449)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041449)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041449)

Lipid metabolism pathway (HMDB: HMDB0041449)

Cellular process

Cell signaling (HMDB: HMDB0041449)

Biochemical process

Lipid transport (HMDB: HMDB0041449)

Role

Biological role

Energy source (HMDB: HMDB0041449)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041449)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041449)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	130.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	73.94 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.260	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	3.17	ALOGPS
logP	2.71	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.74	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	60.4 m³·mol⁻¹	ChemAxon
Polarizability	24.4 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]+	145.207	31661259
DarkChem	[M-H]-	143.84	31661259
DeepCCS	[M+H]+	148.2	30932474
DeepCCS	[M-H]-	145.604	30932474
DeepCCS	[M-2H]-	181.45	30932474
DeepCCS	[M+Na]+	156.849	30932474
AllCCS	[M+H]+	150.3	32859911
AllCCS	[M+H-H2O]+	146.6	32859911
AllCCS	[M+NH4]+	153.7	32859911
AllCCS	[M+Na]+	154.6	32859911
AllCCS	[M-H]-	152.4	32859911
AllCCS	[M+Na-2H]-	153.8	32859911
AllCCS	[M+HCOO]-	155.6	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.	6.95 minutes	32390414
Predicted by Siyang on May 30, 2022	15.3151 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	23.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2273.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	446.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	182.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	240.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	124.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	620.2 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	751.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1262.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	484.3 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	1293.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	452.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	346.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	430.2 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde	CC(CCOCC=O)CCC=C(C)C	1836.0	Standard polar	33892256
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde	CC(CCOCC=O)CCC=C(C)C	1371.7	Standard non polar	33892256
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde	CC(CCOCC=O)CCC=C(C)C	1416.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde,1TMS,isomer #1	CC(C)=CCCC(C)CCOC=CO[Si](C)(C)C	1613.6	Semi standard non polar	33892256
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde,1TMS,isomer #1	CC(C)=CCCC(C)CCOC=CO[Si](C)(C)C	1573.0	Standard non polar	33892256
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde,1TBDMS,isomer #1	CC(C)=CCCC(C)CCOC=CO[Si](C)(C)C(C)(C)C	1816.2	Semi standard non polar	33892256
[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde,1TBDMS,isomer #1	CC(C)=CCCC(C)CCOC=CO[Si](C)(C)C(C)(C)C	1779.0	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-6-octenyl)oxy]acetaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lu-9400000000-f4fa178c8d70d4061de6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 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-6-octenyl)oxy]acetaldehyde 10V, Positive-QTOF	splash10-0002-1900000000-973a6ca5bb0fb2a62075	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 20V, Positive-QTOF	splash10-0016-9700000000-189eb9cbf14a032975da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 40V, Positive-QTOF	splash10-066u-9100000000-5f75051303d0069ee711	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 10V, Negative-QTOF	splash10-0002-1900000000-51c406b05fdf7b8acecd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 20V, Negative-QTOF	splash10-052e-5900000000-b12d52a03eb555bc22fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 40V, Negative-QTOF	splash10-0a4l-9500000000-48d3d7d5d2e4867e294b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 10V, Negative-QTOF	splash10-0a4j-1900000000-c9498719aa09a92bad26	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 20V, Negative-QTOF	splash10-0ab9-5900000000-ffdbc4c963727dd447e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 40V, Negative-QTOF	splash10-052f-9000000000-7b16fed320d58c285cef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 10V, Positive-QTOF	splash10-053r-9400000000-d51081c6e166e958d7ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 20V, Positive-QTOF	splash10-001i-9000000000-00f464a3fb8bd110d33c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde 40V, Positive-QTOF	splash10-05o4-9000000000-fda90cff921f6b6dba3c	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

FDB021403

KNApSAcK ID

Not Available

Chemspider ID

55330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61401

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1016771

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 [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde (HMDB0041449)

MOL for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

3D MOL for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

3D SDF for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

3D-SDF for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

PDB for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

3D PDB for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

SMILES for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

INCHI for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

Structure for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

3D Structure for HMDB0041449 ([(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra