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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:11:53 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039669

Secondary Accession Numbers

HMDB39669

Metabolite Identification

Common Name

2-Hexyl-1,3-dioxolane-4-methanol

Description

2-Hexyl-1,3-dioxolane-4-methanol belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. 2-Hexyl-1,3-dioxolane-4-methanol is a sweet, earthy, and fungal tasting compound. Based on a literature review a small amount of articles have been published on 2-Hexyl-1,3-dioxolane-4-methanol.

Structure

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

HMDB0039669
     RDKit          3D
2-Hexyl-1,3-dioxolane-4-methanol
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.3837    1.2714    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.3379    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    0.5875   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.3934    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.2042   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.2105    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -1.0182   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.9302    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -1.2348    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    0.0658   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    1.1921    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    0.9137    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    0.2480   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.1698    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    2.3402    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.9771   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.6990    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.3890    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.5998    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.4951   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.4026    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.1964    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.8276   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.5063   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.2109    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -1.1071    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -1.1317   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -1.7545    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -1.0631    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -0.0774   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.2069    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    2.1669   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    0.3515   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
M  END

HMDB0039669
     RDKit          3D
2-Hexyl-1,3-dioxolane-4-methanol
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.3837    1.2714    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.3379    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    0.5875   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.3934    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.2042   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.2105    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -1.0182   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.9302    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -1.2348    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    0.0658   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    1.1921    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    0.9137    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    0.2480   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.1698    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    2.3402    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.9771   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.6990    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.3890    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.5998    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.4951   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.4026    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.1964    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.8276   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.5063   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.2109    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -1.1071    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -1.1317   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -1.7545    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -1.0631    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -0.0774   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.2069    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    2.1669   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    0.3515   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  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      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.095   8.978   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.661   6.397   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.907   8.555   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    9   12                                                       
CONECT    9    7    8   13                                                  
CONECT   10    6   12   13                                                  
CONECT   11    7                                                            
CONECT   12    8   10                                                       
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0039669
HETATM    1  C1  UNL     1       5.384   1.271   0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.276   0.338   0.655  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.998   0.588  -0.115  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.963  -0.393   0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.639  -0.204  -0.324  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.343  -1.211   0.245  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.669  -1.018  -0.490  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.564  -1.930   0.023  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.679  -1.235   0.467  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.551   0.066  -0.297  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.282   1.192   0.398  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.644   0.914   0.319  1.00  0.00           O  
HETATM   13  O3  UNL     1      -2.167   0.248  -0.276  1.00  0.00           O  
HETATM   14  H1  UNL     1       6.221   1.170   0.903  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.049   2.340   0.238  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.644   0.977  -0.837  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.612  -0.699   0.380  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.072   0.389   1.728  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.615   1.600   0.102  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.129   0.495  -1.197  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.355  -1.403   0.196  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.797  -0.196   1.483  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.287   0.828  -0.276  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.795  -0.506  -1.393  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.081  -2.211   0.038  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.466  -1.107   1.320  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.509  -1.132  -1.582  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.633  -1.754   0.244  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.557  -1.063   1.570  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.866  -0.077  -1.326  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.023   1.207   1.471  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.092   2.167  -0.043  1.00  0.00           H  
HETATM   33  H20 UNL     1      -5.874   0.351  -0.465  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   13   27
CONECT    8    9
CONECT    9   10   28   29
CONECT   10   11   13   30
CONECT   11   12   31   32
CONECT   12   33
END

HMDB0039669
     RDKit          3D
2-Hexyl-1,3-dioxolane-4-methanol
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.3837    1.2714    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    0.3379    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    0.5875   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -0.3934    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.2042   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -1.2105    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -1.0182   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.9302    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -1.2348    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    0.0658   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    1.1921    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6435    0.9137    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    0.2480   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    1.1698    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    2.3402    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.9771   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -0.6990    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.3890    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.5998    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.4951   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.4026    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.1964    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.8276   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.5063   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807   -2.2109    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -1.1071    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089   -1.1317   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -1.7545    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -1.0631    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -0.0774   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    1.2069    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    2.1669   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8735    0.3515   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
FEMA 2542	HMDB
Heptanal 1,2-glyceryl acetal	HMDB
Heptanal glyceryl acetal	HMDB
Heptanal glyceryl acetal (1,2 acetal)	HMDB
Heptanal, 1,2-glyceryl acetal	HMDB
Heptanal, cyclic (hydroxymethyl)ethylene acetal	HMDB

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.264

Monoisotopic Molecular Weight

188.141244506

IUPAC Name

(2-hexyl-1,3-dioxolan-4-yl)methanol

Traditional Name

(2-hexyl-1,3-dioxolan-4-yl)methanol

CAS Registry Number

Not Available

SMILES

CCCCCCC1OCC(CO)O1

InChI Identifier

InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3

InChI Key

TYRXGKKCQUIWGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,3-dioxolanes

Direct Parent

1,3-dioxolanes

Alternative Parents

Substituents

Meta-dioxolane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039669)

Source

Endogenous

Endogenous (HMDB: HMDB0039669)

Animal

Animal (HMDB: HMDB0039669)

Exogenous

Food

Food (HMDB: HMDB0039669)

Exogenous (HMDB: HMDB0039669)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039669)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039669)

Lipid metabolism pathway (HMDB: HMDB0039669)

Biochemical process

Lipid transport (HMDB: HMDB0039669)

Role

Biological role

Energy source (HMDB: HMDB0039669)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039669)

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	6.66 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.03	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.57 m³·mol⁻¹	ChemAxon
Polarizability	22.37 Å³	ChemAxon
Number of Rings	1	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]+	143.782	31661259
DarkChem	[M-H]-	141.483	31661259
DeepCCS	[M+H]+	157.693	30932474
DeepCCS	[M-H]-	153.939	30932474
DeepCCS	[M-2H]-	191.555	30932474
DeepCCS	[M+Na]+	166.903	30932474
AllCCS	[M+H]+	144.8	32859911
AllCCS	[M+H-H2O]+	140.8	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	147.8	32859911
AllCCS	[M+Na-2H]-	148.9	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hexyl-1,3-dioxolane-4-methanol	CCCCCCC1OCC(CO)O1	2233.5	Standard polar	33892256
2-Hexyl-1,3-dioxolane-4-methanol	CCCCCCC1OCC(CO)O1	1435.8	Standard non polar	33892256
2-Hexyl-1,3-dioxolane-4-methanol	CCCCCCC1OCC(CO)O1	1468.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hexyl-1,3-dioxolane-4-methanol,1TMS,isomer #1	CCCCCCC1OCC(CO[Si](C)(C)C)O1	1514.1	Semi standard non polar	33892256
2-Hexyl-1,3-dioxolane-4-methanol,1TBDMS,isomer #1	CCCCCCC1OCC(CO[Si](C)(C)C(C)(C)C)O1	1737.0	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 - 2-Hexyl-1,3-dioxolane-4-methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9800000000-b6837f95cdf079bb4324	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fj1-9820000000-f4877a6334fb603195e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 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 - 2-Hexyl-1,3-dioxolane-4-methanol 10V, Positive-QTOF	splash10-000i-2900000000-86b3af97faeb6d237792	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 20V, Positive-QTOF	splash10-05g0-9700000000-ca7a8b135aba83d33d23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 40V, Positive-QTOF	splash10-052f-9000000000-ba205085f8a3d2d39e0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 10V, Negative-QTOF	splash10-000i-1900000000-ce635ad8fa72d9ea6f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 20V, Negative-QTOF	splash10-000i-9800000000-3e91b0694d0ee47db672	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 40V, Negative-QTOF	splash10-0006-9300000000-bb6652ba81ec00194811	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 10V, Negative-QTOF	splash10-000i-0900000000-dea049be6b4de47a270a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 20V, Negative-QTOF	splash10-000i-4900000000-1809308ff179c44898c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 40V, Negative-QTOF	splash10-0btc-9400000000-ee85ebe6f7675d641d9d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 10V, Positive-QTOF	splash10-000i-9800000000-3dc464b25bbff27a4d1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 20V, Positive-QTOF	splash10-0a4l-9000000000-9c58b67ed6b311a071ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxolane-4-methanol 40V, Positive-QTOF	splash10-052g-9000000000-4e267c5c5b8907cd197c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019298

KNApSAcK ID

Not Available

Chemspider ID

14814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15571

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). 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 2-Hexyl-1,3-dioxolane-4-methanol (HMDB0039669)

MOL for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

3D MOL for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

3D SDF for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

3D-SDF for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

PDB for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

3D PDB for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

SMILES for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

INCHI for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

Structure for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

3D Structure for HMDB0039669 (2-Hexyl-1,3-dioxolane-4-methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra