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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:05:27 UTC

Update Date

2023-02-21 17:27:01 UTC

HMDB ID

HMDB0039587

Secondary Accession Numbers

HMDB39587

Metabolite Identification

Common Name

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

Description

5-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 5-Hexyl-1,4-dioxan-2-one.

Structure

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

HMDB0039587
     RDKit          3D
5-Hexyl-1,4-dioxan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.4399   -1.2482   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.0895   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.2383   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    0.9585    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    0.8711    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.3490    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -0.3359    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.8849    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    0.6725    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -0.3246   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.0063    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.5592   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.3192   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.1318   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -1.2289   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -2.1856   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.0417    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119    0.8733   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -1.1971    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.2337   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    1.8541   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    1.0566    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    1.7502    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.0011   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -1.2961    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.4524    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.2069    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.9128    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.7855    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.5902   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.1414   -2.1069 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  2  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
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
M  END

HMDB0039587
     RDKit          3D
5-Hexyl-1,4-dioxan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.4399   -1.2482   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.0895   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.2383   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    0.9585    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    0.8711    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.3490    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -0.3359    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.8849    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    0.6725    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -0.3246   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.0063    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.5592   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.3192   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.1318   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -1.2289   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -2.1856   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.0417    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119    0.8733   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -1.1971    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.2337   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    1.8541   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    1.0566    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    1.7502    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.0011   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -1.2961    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.4524    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.2069    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.9128    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.7855    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.5902   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.1414   -2.1069 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  2  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
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 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  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668  -3.850   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   13                                                       
CONECT    8   10   12                                                       
CONECT    9    6    7   12                                                  
CONECT   10    8   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8    9                                                       
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0039587
HETATM    1  C1  UNL     1      -4.440  -1.248  -0.647  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.723  -0.090  -0.019  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.224  -0.238  -0.281  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.574   0.958   0.377  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.089   0.871   0.149  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.552  -0.349   0.708  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.031  -0.336   0.420  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.718   0.885   1.041  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.118   0.673   0.768  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.471  -0.325  -0.128  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.496  -1.006   0.034  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.591  -0.559  -1.292  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.297  -0.319  -0.940  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.370  -1.132  -1.744  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.491  -1.229  -0.289  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.925  -2.186  -0.388  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.836  -0.042   1.077  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.012   0.873  -0.521  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.849  -1.197   0.127  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.103  -0.234  -1.370  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.977   1.854  -0.152  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.831   1.057   1.436  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.350   1.750   0.709  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.202   1.001  -0.897  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.166  -1.296   0.241  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.409  -0.452   1.814  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.551  -1.207   0.875  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.600   0.913   2.139  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.354   1.785   0.549  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.670  -1.590  -1.688  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.868   0.141  -2.107  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   11   12
CONECT   12   13   30   31
END

HMDB0039587
     RDKit          3D
5-Hexyl-1,4-dioxan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.4399   -1.2482   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.0895   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.2383   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737    0.9585    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895    0.8711    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -0.3490    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -0.3359    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.8849    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    0.6725    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -0.3246   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.0063    0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -0.5592   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.3192   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.1318   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -1.2289   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253   -2.1856   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.0417    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119    0.8733   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493   -1.1971    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -0.2337   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766    1.8541   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309    1.0566    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    1.7502    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    1.0011   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -1.2961    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -0.4524    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -1.2069    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.9128    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545    1.7855    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -1.5902   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    0.1414   -2.1069 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  2  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
  8 28  1  0
  8 29  1  0
 12 30  1  0
 12 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hexyl-5(or 6)-keto-1,4-dioxane	HMDB
2-Hexyl-5-keto-1,4-dioxane	HMDB
5(Or 6)-hexyl-1,4-dioxan-2-one	HMDB
FEMA 2574	HMDB

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.2481

Monoisotopic Molecular Weight

186.125594442

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCC1COC(=O)CO1

InChI Identifier

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

InChI Key

KBOAQIXMCPQXIP-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: HMDB0039587)
Cell membrane (HMDB: HMDB0039587)

Source

Exogenous

Food

Food (HMDB: HMDB0039587)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039587)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039587)

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	0.73 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.29	ChemAxon
logS	-2.4	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	21.37 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]+	143.983	31661259
DarkChem	[M-H]-	140.722	31661259
DeepCCS	[M+H]+	148.645	30932474
DeepCCS	[M-H]-	145.009	30932474
DeepCCS	[M-2H]-	182.674	30932474
DeepCCS	[M+Na]+	157.936	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	147.0	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hexyl-1,4-dioxan-2-one	CCCCCCC1COC(=O)CO1	2250.1	Standard polar	33892256
5-Hexyl-1,4-dioxan-2-one	CCCCCCC1COC(=O)CO1	1478.2	Standard non polar	33892256
5-Hexyl-1,4-dioxan-2-one	CCCCCCC1COC(=O)CO1	1614.6	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 - 5-Hexyl-1,4-dioxan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9300000000-8aefb7d49a931a862113	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-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 - 5-Hexyl-1,4-dioxan-2-one 10V, Positive-QTOF	splash10-000i-2900000000-976964dcb8b198bffbad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Positive-QTOF	splash10-03dj-6900000000-4288511396b52bbedebe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Positive-QTOF	splash10-0a4l-9000000000-4820a4ec83da00a299d3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 10V, Negative-QTOF	splash10-000i-0900000000-4c948e6e2377062f9a4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Negative-QTOF	splash10-0a4r-9400000000-14fec201a093093481d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Negative-QTOF	splash10-052f-9100000000-4fecb3de73f6123b76eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 10V, Positive-QTOF	splash10-000i-7900000000-85debe9884dd7b5d5899	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Positive-QTOF	splash10-052f-9200000000-323f10c20989130c4fc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Positive-QTOF	splash10-0006-9100000000-928eff333eaf3b72d63f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 10V, Negative-QTOF	splash10-000i-0900000000-b67f613cfbed68de0ca0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 20V, Negative-QTOF	splash10-01p9-4900000000-1c0569a52d1517a5c4cb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyl-1,4-dioxan-2-one 40V, Negative-QTOF	splash10-0bt9-9500000000-a176b8e09e8287f4fdda	2021-09-25	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

FDB019212

KNApSAcK ID

Not Available

Chemspider ID

4957421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6455146

PDB ID

Not Available

ChEBI ID

171971

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 5-Hexyl-1,4-dioxan-2-one (HMDB0039587)

MOL for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

3D MOL for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

3D SDF for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

3D-SDF for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

PDB for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

3D PDB for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

SMILES for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

INCHI for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

Structure for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

3D Structure for HMDB0039587 (5-Hexyl-1,4-dioxan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra