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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:05:10 UTC

Update Date

2023-02-21 17:27:00 UTC

HMDB ID

HMDB0039582

Secondary Accession Numbers

HMDB39582

Metabolite Identification

Common Name

6-Hexyl-1,4-dioxan-2-one

Description

6-Hexyl-1,4-dioxan-2-one belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. Based on a literature review very few articles have been published on 6-Hexyl-1,4-dioxan-2-one.

Structure

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

HMDB0039582
     RDKit          3D
6-Hexyl-1,4-dioxan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.9363    1.5260   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.5757    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.7727    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -1.6499   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -1.2229   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -1.1336    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -0.6864   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.5621    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    0.4657    1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.7156    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.6758   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    2.7336   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    0.5668   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.5908    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.5254   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    1.3608    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.1115    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.5060   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.3148    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.7297    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -2.7055    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.7435   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.0736   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.3471   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -0.4853    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.1545    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -1.3833   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.4442   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -1.5114    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    2.3485    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.2182    0.3718 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  2  0
 11 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
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
M  END

HMDB0039582
     RDKit          3D
6-Hexyl-1,4-dioxan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.9363    1.5260   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.5757    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.7727    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -1.6499   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -1.2229   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -1.1336    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -0.6864   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.5621    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    0.4657    1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.7156    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.6758   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    2.7336   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    0.5668   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.5908    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.5254   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    1.3608    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.1115    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.5060   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.3148    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.7297    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -2.7055    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.7435   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.0736   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.3471   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -0.4853    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.1545    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -1.3833   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.4442   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -1.5114    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    2.3485    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.2182    0.3718 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  2  0
 11 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
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  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  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.669  -9.240   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    9                                                       
CONECT    7    9   12                                                       
CONECT    8   10   12                                                       
CONECT    9    6    7   13                                                  
CONECT   10    8   11   13                                                  
CONECT   11   10                                                            
CONECT   12    7    8                                                       
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0039582
HETATM    1  C1  UNL     1      -1.936   1.526  -0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.881   0.576   0.578  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.402  -0.773   0.951  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.887  -1.650  -0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.641  -1.223  -0.832  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.548  -1.134   0.115  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.748  -0.686  -0.647  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.982  -0.562   0.183  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.929   0.466   1.114  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.817   1.716   0.532  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.100   1.676  -0.767  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.111   2.734  -1.454  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.441   0.567  -1.245  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.214   2.591   0.243  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.091   1.525  -1.157  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.870   1.361   0.148  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.327   1.111   1.487  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.812   0.506  -0.087  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.285  -1.315   1.430  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.655  -0.730   1.809  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.732  -2.705   0.229  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.722  -1.743  -0.886  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.393  -2.074  -1.560  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.749  -0.347  -1.468  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.293  -0.485   0.939  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.750  -2.154   0.554  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.963  -1.383  -1.481  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.846  -0.444  -0.507  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.077  -1.511   0.782  1.00  0.00           H  
HETATM   30  H17 UNL     1       2.216   2.348   1.224  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.776   2.218   0.372  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   28   29
CONECT    9   10
CONECT   10   11   30   31
CONECT   11   12   12   13
END

HMDB0039582
     RDKit          3D
6-Hexyl-1,4-dioxan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.9363    1.5260   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.5757    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -0.7727    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -1.6499   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -1.2229   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -1.1336    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -0.6864   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -0.5621    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    0.4657    1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    1.7156    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.6758   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    2.7336   -1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    0.5668   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.5908    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.5254   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    1.3608    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.1115    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.5060   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.3148    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -0.7297    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -2.7055    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.7435   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.0736   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.3471   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -0.4853    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501   -2.1545    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -1.3833   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -0.4442   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -1.5114    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    2.3485    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.2182    0.3718 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  2  0
 11 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
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.2481

Monoisotopic Molecular Weight

186.125594442

IUPAC Name

6-hexyl-1,4-dioxan-2-one

Traditional Name

6-hexyl-1,4-dioxan-2-one

CAS Registry Number

59646-18-3

SMILES

CCCCCCC1COCC(=O)O1

InChI Identifier

InChI=1S/C10H18O3/c1-2-3-4-5-6-9-7-12-8-10(11)13-9/h9H,2-8H2,1H3

InChI Key

DDMSZJBFTYIFQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,4-dioxanes

Direct Parent

1,4-dioxanes

Alternative Parents

Substituents

Para-dioxane
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039582)
Cell membrane (HMDB: HMDB0039582)

Source

Exogenous

Exogenous (HMDB: HMDB0039582)

Food

Food (HMDB: HMDB0039582)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039582)

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	0.98 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.29	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.24 m³·mol⁻¹	ChemAxon
Polarizability	21.34 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]+	144.299	31661259
DarkChem	[M-H]-	141.124	31661259
DeepCCS	[M+H]+	147.953	30932474
DeepCCS	[M-H]-	144.388	30932474
DeepCCS	[M-2H]-	182.006	30932474
DeepCCS	[M+Na]+	157.208	30932474
AllCCS	[M+H]+	142.9	32859911
AllCCS	[M+H-H2O]+	138.7	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	147.4	32859911
AllCCS	[M+HCOO]-	148.6	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.	5.14 minutes	32390414
Predicted by Siyang on May 30, 2022	16.3399 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2427.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	533.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	325.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	697.2 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	767.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1409.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	477.4 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	1528.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	489.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	568.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	487.6 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	26.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hexyl-1,4-dioxan-2-one	CCCCCCC1COCC(=O)O1	2253.6	Standard polar	33892256
6-Hexyl-1,4-dioxan-2-one	CCCCCCC1COCC(=O)O1	1475.6	Standard non polar	33892256
6-Hexyl-1,4-dioxan-2-one	CCCCCCC1COCC(=O)O1	1594.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hexyl-1,4-dioxan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-9400000000-b2112c41c1dff3e98cb2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hexyl-1,4-dioxan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 10V, Positive-QTOF	splash10-000i-2900000000-47a5a790e7fb8afb7994	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 20V, Positive-QTOF	splash10-03di-5900000000-5c018eb6089ae4747a3d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 40V, Positive-QTOF	splash10-052f-9100000000-591c92ae00d32c47690e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 10V, Negative-QTOF	splash10-000i-3900000000-26b1ec4fae19b453acbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 20V, Negative-QTOF	splash10-0a4r-9500000000-2a6d49f6d904866f4c31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 40V, Negative-QTOF	splash10-0006-9100000000-784b4bc8d1346c1c2f50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 10V, Positive-QTOF	splash10-052u-9300000000-709511dfe9b600004256	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 20V, Positive-QTOF	splash10-052f-9100000000-10fd52e720df1a688bd5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 40V, Positive-QTOF	splash10-052f-9100000000-5d6311520b2c63fea9d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 10V, Negative-QTOF	splash10-000i-0900000000-ae19b98ca6cbf1c63f7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 20V, Negative-QTOF	splash10-000i-2900000000-20989937c6106b6266e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyl-1,4-dioxan-2-one 40V, Negative-QTOF	splash10-056u-9500000000-1ac50b845740296206ce	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

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

FDB019207

KNApSAcK ID

Not Available

Chemspider ID

14517734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19993347

PDB ID

Not Available

ChEBI ID

171979

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 6-Hexyl-1,4-dioxan-2-one (HMDB0039582)

MOL for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

3D MOL for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

3D SDF for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

3D-SDF for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

PDB for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

3D PDB for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

SMILES for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

INCHI for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

Structure for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

3D Structure for HMDB0039582 (6-Hexyl-1,4-dioxan-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra