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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:11:50 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039668

Secondary Accession Numbers

HMDB39668

Metabolite Identification

Common Name

2-Hexyl-1,3-dioxan-5-ol

Description

2-Hexyl-1,3-dioxan-5-ol belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on 2-Hexyl-1,3-dioxan-5-ol.

Structure

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

HMDB0039668
     RDKit          3D
2-Hexyl-1,3-dioxan-5-ol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8381    0.8923   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    0.1445    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -0.2955    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.8532   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.3657   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.3829    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.8829   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.5414    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.1656    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1105    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.1265    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.1091   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.1836   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.4703   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7411    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    1.9852    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.7674    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.8197    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.8383    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0107   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.4951    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4651   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.2247   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.2885   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.3205    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    0.2247    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5923   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -2.0723    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.8201    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -0.3059    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    1.8725    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.6360   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -1.1239   -1.6824 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
 10 12  1  0
 12 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
 12 32  1  0
 12 33  1  0
M  END

HMDB0039668
     RDKit          3D
2-Hexyl-1,3-dioxan-5-ol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8381    0.8923   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    0.1445    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -0.2955    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.8532   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.3657   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.3829    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.8829   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.5414    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.1656    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1105    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.1265    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.1091   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.1836   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.4703   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7411    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    1.9852    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.7674    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.8197    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.8383    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0107   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.4951    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4651   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.2247   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.2885   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.3205    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    0.2247    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5923   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -2.0723    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.8201    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -0.3059    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    1.8725    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.6360   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -1.1239   -1.6824 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
 10 12  1  0
 12 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
 12 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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669  10.780   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   12                                                       
CONECT    8    9   13                                                       
CONECT    9    7    8   11                                                  
CONECT   10    6   12   13                                                  
CONECT   11    9                                                            
CONECT   12    7   10                                                       
CONECT   13    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0039668
HETATM    1  C1  UNL     1      -4.838   0.892  -0.015  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.973   0.145   0.973  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.661  -0.296   0.343  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.854   0.853  -0.154  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.582   0.366  -0.773  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.232  -0.383   0.231  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.552  -0.883  -0.384  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.233  -1.541   0.557  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.462  -1.166   0.927  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.138  -0.111   0.132  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.857   1.127   0.714  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.509  -0.109  -1.248  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.152   0.184  -0.997  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.775   0.470  -1.036  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.903   0.741   0.311  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.651   1.985   0.001  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.524  -0.767   1.263  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.756   0.820   1.809  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.122  -0.838   1.158  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.810  -1.011  -0.473  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.585   1.495   0.728  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.468   1.465  -0.852  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.750  -0.225  -1.699  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.001   1.289  -1.067  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.269  -1.320   0.579  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.428   0.225   1.121  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.229  -1.592  -1.189  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.132  -2.072   0.953  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.437  -0.820   1.997  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.230  -0.306   0.084  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.334   1.872   0.277  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.969   0.636  -1.923  1.00  0.00           H  
HETATM   33  H20 UNL     1       3.627  -1.124  -1.682  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   12   30
CONECT   11   31
CONECT   12   13   32   33
END

HMDB0039668
     RDKit          3D
2-Hexyl-1,3-dioxan-5-ol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.8381    0.8923   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    0.1445    0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -0.2955    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.8532   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    0.3657   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -0.3829    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.8829   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.5414    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.1656    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.1105    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.1265    0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.1091   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.1836   -0.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    0.4703   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9028    0.7411    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    1.9852    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242   -0.7674    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    0.8197    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -0.8383    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.0107   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.4951    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    1.4651   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -0.2247   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.2885   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.3205    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    0.2247    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -1.5923   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -2.0723    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.8201    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301   -0.3059    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    1.8725    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    0.6360   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -1.1239   -1.6824 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
 10 12  1  0
 12 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
 12 32  1  0
 12 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hexyl-cis-1,3-dioxan-5-ol	HMDB
2-Hexyl-m-dioxan-5-ol	HMDB
2-Hexyl-trans-1,3-dioxan-5-ol	HMDB
cis2-Hexyl-1,3-dioxan-5-ol	HMDB
Heptanal 1,3-glyceryl acetal	HMDB
trans-2-Hexyl-1,3-dioxan-5-ol	HMDB

Chemical Formula

C₁₀H₂₀O₃

Average Molecular Weight

188.264

Monoisotopic Molecular Weight

188.141244506

IUPAC Name

2-hexyl-1,3-dioxan-5-ol

Traditional Name

2-hexyl-1,3-dioxan-5-ol

CAS Registry Number

Not Available

SMILES

CCCCCCC1OCC(O)CO1

InChI Identifier

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

InChI Key

ZIWLHBBLQRQFSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,3-dioxanes

Direct Parent

1,3-dioxanes

Alternative Parents

Substituents

Meta-dioxane
Secondary alcohol
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039668)
Cytoplasm (HMDB: HMDB0039668)

Source

Exogenous

Exogenous (HMDB: HMDB0039668)

Food

Food (HMDB: HMDB0039668)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039668)

Biological role

Nutrient (HMDB: HMDB0039668)

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	7.19 g/L	ALOGPS
logP	1.48	ALOGPS
logP	2.03	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	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	5	ChemAxon
Refractivity	50.57 m³·mol⁻¹	ChemAxon
Polarizability	22.18 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]+	144.136	31661259
DarkChem	[M-H]-	142.879	31661259
DeepCCS	[M+H]+	151.609	30932474
DeepCCS	[M-H]-	148.106	30932474
DeepCCS	[M-2H]-	185.765	30932474
DeepCCS	[M+Na]+	160.959	30932474
AllCCS	[M+H]+	144.5	32859911
AllCCS	[M+H-H2O]+	140.5	32859911
AllCCS	[M+NH4]+	148.3	32859911
AllCCS	[M+Na]+	149.3	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-dioxan-5-ol	CCCCCCC1OCC(O)CO1	1938.8	Standard polar	33892256
2-Hexyl-1,3-dioxan-5-ol	CCCCCCC1OCC(O)CO1	1351.8	Standard non polar	33892256
2-Hexyl-1,3-dioxan-5-ol	CCCCCCC1OCC(O)CO1	1409.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hexyl-1,3-dioxan-5-ol,1TMS,isomer #1	CCCCCCC1OCC(O[Si](C)(C)C)CO1	1557.8	Semi standard non polar	33892256
2-Hexyl-1,3-dioxan-5-ol,1TBDMS,isomer #1	CCCCCCC1OCC(O[Si](C)(C)C(C)(C)C)CO1	1794.7	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 - 2-Hexyl-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9400000000-99744185784445c748c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00wi-9420000000-dbab79d9d71710e67b8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 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-dioxan-5-ol 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-dioxan-5-ol 10V, Positive-QTOF	splash10-000i-3900000000-9829360e9ff0469c2b7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Positive-QTOF	splash10-05g0-9600000000-1ebf6e02a9762238dfb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Positive-QTOF	splash10-0006-9000000000-203a1e429a7f004a3ef5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Negative-QTOF	splash10-000i-1900000000-b6f88a417747ab0df068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Negative-QTOF	splash10-0079-7900000000-382f4928f5a0be34e324	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Negative-QTOF	splash10-0006-9100000000-f382116a722a55576d50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Positive-QTOF	splash10-000i-5900000000-5f3a147b6e09d6c85b3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Positive-QTOF	splash10-0a4l-9100000000-c17b4f6e6729b598eda7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Positive-QTOF	splash10-052g-9000000000-68b34de55b3fafb8ef9a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Negative-QTOF	splash10-000i-0900000000-521c571c9b9eb02468e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Negative-QTOF	splash10-000i-2900000000-f41725c75bbd5d5ada98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Negative-QTOF	splash10-0ab9-9400000000-e8c5e771fed72cc3e8e9	2021-09-25	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

FDB019297

KNApSAcK ID

Not Available

Chemspider ID

66956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74361

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Hexyl-1,3-dioxan-5-ol (HMDB0039668)

MOL for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

3D MOL for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

3D SDF for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

3D-SDF for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

PDB for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

3D PDB for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

SMILES for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

INCHI for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

Structure for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

3D Structure for HMDB0039668 (2-Hexyl-1,3-dioxan-5-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra