Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:35 UTC

Update Date

2023-02-21 17:25:28 UTC

HMDB ID

HMDB0036784

Secondary Accession Numbers

HMDB36784

Metabolite Identification

Common Name

6-Hexyltetrahydro-2H-pyran-2-one

Description

6-Hexyltetrahydro-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 6-Hexyltetrahydro-2H-pyran-2-one is a coconut, creamy, and fatty tasting compound. Based on a literature review very few articles have been published on 6-Hexyltetrahydro-2H-pyran-2-one.

Structure

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

HMDB0036784
     RDKit          3D
6-Hexyltetrahydro-2H-pyran-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.2340   -0.8026    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.2788    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.2557    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.7496    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.1524   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.1054   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.3948   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.8251    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.1219    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.0697    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.0157   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4746   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.3529   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.8832    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.5809   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.8026    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    0.5752    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    1.1558   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4978   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.1939    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.0302    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.6648   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.1413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7436    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.3105    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.0133   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.1398   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.7019   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7597    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.6523    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.8161   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.5671    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -0.2721    0.6913 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
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END

HMDB0036784
     RDKit          3D
6-Hexyltetrahydro-2H-pyran-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.2340   -0.8026    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.2788    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.2557    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.7496    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.1524   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.1054   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.3948   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.8251    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.1219    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.0697    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.0157   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4746   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.3529   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.8832    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.5809   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.8026    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    0.5752    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    1.1558   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4978   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.1939    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.0302    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.6648   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.1413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7436    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.3105    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.0133   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.1398   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.7019   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7597    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.6523    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.8161   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.5671    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -0.2721    0.6913 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
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.005   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.005  -0.769   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.337  -1.538   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.666  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.666   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.337   1.538   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.671  -1.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.663  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.997  -1.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.332  -0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.666  -1.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.000  -0.769   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.000  -1.538   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0036784
HETATM    1  C1  UNL     1       5.234  -0.803   0.246  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.199   0.279   0.478  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.852  -0.256   0.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.754   0.750   0.232  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.463   0.152  -0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.706   1.105  -0.059  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.978   0.395  -0.550  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.227  -0.825   0.237  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.622  -1.122   0.637  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.528   0.070   0.749  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.291   1.016  -0.361  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.238   1.475  -1.042  1.00  0.00           O  
HETATM   13  O2  UNL     1      -2.979   1.353  -0.591  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.950  -0.883   1.103  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.788  -0.581  -0.706  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.764  -1.803   0.089  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.221   0.575   1.532  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.447   1.156  -0.149  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.928  -0.498  -1.039  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.673  -1.194   0.593  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.748   1.030   1.306  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.033   1.665  -0.325  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.571  -0.141  -1.281  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.265  -0.744   0.397  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.851   1.311   1.022  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.596   2.013  -0.659  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.737   0.140  -1.627  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.800  -1.702  -0.296  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.615  -0.760   1.186  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.667  -1.652   1.620  1.00  0.00           H  
HETATM   31  H18 UNL     1      -4.096  -1.816  -0.091  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.369   0.567   1.739  1.00  0.00           H  
HETATM   33  H20 UNL     1      -5.591  -0.272   0.691  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   30   31
CONECT   10   11   32   33
CONECT   11   12   12   13
END

HMDB0036784
     RDKit          3D
6-Hexyltetrahydro-2H-pyran-2-one
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.2340   -0.8026    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.2788    0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -0.2557    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536    0.7496    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.1524   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.1054   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    0.3948   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.8251    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -1.1219    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    0.0697    0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.0157   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.4746   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.3529   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -0.8832    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882   -0.5809   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.8026    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    0.5752    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467    1.1558   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.4978   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.1939    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    1.0302    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.6648   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.1413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7436    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512    1.3105    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    2.0133   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.1398   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -1.7019   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.7597    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.6523    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.8161   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.5671    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -0.2721    0.6913 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
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,5-Undecanolactone	HMDB
5-Hydroxyundecanoic acid lactone, 8ci	HMDB
FEMA 3294	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

6-hexyloxan-2-one

Traditional Name

6-hexyloxan-2-one

CAS Registry Number

710-04-3

SMILES

CCCCCCC1CCCC(=O)O1

InChI Identifier

InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3

InChI Key

YZRXRLLRSPQHDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
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

Cellular substructure

Membrane (HMDB: HMDB0036784)
Cell membrane (HMDB: HMDB0036784)

Source

Exogenous

Exogenous (HMDB: HMDB0036784)

Food

Food (HMDB: HMDB0036784)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036784)

Biological role

Nutrient (HMDB: HMDB0036784)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	152.00 to 155.00 °C. @ 10.50 mm Hg	The Good Scents Company Information System
Water Solubility	128.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.978 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.31	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.26 m³·mol⁻¹	ChemAxon
Polarizability	22.46 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]+	144.259	31661259
DarkChem	[M-H]-	141.288	31661259
DeepCCS	[M+H]+	148.295	30932474
DeepCCS	[M-H]-	144.703	30932474
DeepCCS	[M-2H]-	182.334	30932474
DeepCCS	[M+Na]+	157.554	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.3	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	149.0	32859911
AllCCS	[M+Na-2H]-	150.0	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Hexyltetrahydro-2H-pyran-2-one	CCCCCCC1CCCC(=O)O1	2317.6	Standard polar	33892256
6-Hexyltetrahydro-2H-pyran-2-one	CCCCCCC1CCCC(=O)O1	1510.2	Standard non polar	33892256
6-Hexyltetrahydro-2H-pyran-2-one	CCCCCCC1CCCC(=O)O1	1631.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one EI-B (Non-derivatized)	splash10-006y-9000000000-1835014547e93eed9e19	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one EI-B (Non-derivatized)	splash10-006y-9000000000-1835014547e93eed9e19	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-9300000000-aca5c816cb7a626068b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Hexyltetrahydro-2H-pyran-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one LC-ESI-QTOF , positive-QTOF	splash10-014j-0900000000-4cf33707c33ef41bd63c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one LC-ESI-QTOF , positive-QTOF	splash10-052b-4900000000-85b679e3b7dca3c8614d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOF	splash10-014j-0900000000-408c7bf2eb3baac327e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOF	splash10-014j-0900000000-4cf33707c33ef41bd63c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Positive-QTOF	splash10-052b-4900000000-85b679e3b7dca3c8614d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOF	splash10-000i-0900000000-8c0d87f778dc0994e304	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Positive-QTOF	splash10-0002-9500000000-0900b1b3bc596b16db05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Positive-QTOF	splash10-052f-9100000000-200bd91a7f91609679f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Negative-QTOF	splash10-001r-0900000000-26bebab569b8c3a963f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Negative-QTOF	splash10-001r-3900000000-84a2de1354d615489470	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Negative-QTOF	splash10-0006-9100000000-b66e7c0efbcc775f345a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Positive-QTOF	splash10-000i-9700000000-2c4e0082e053d6302c6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Positive-QTOF	splash10-052f-9200000000-ebe54355f36245a5d9b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Positive-QTOF	splash10-0006-9000000000-0db4737e6249118dffc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 10V, Negative-QTOF	splash10-001i-0900000000-bdf024d2f8d89dbc72d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 20V, Negative-QTOF	splash10-001i-2900000000-2d9a9c63a4e983c77a10	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hexyltetrahydro-2H-pyran-2-one 40V, Negative-QTOF	splash10-0a4i-7900000000-06563ffbf62ba755d62a	2021-09-23	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

FDB015726

KNApSAcK ID

Not Available

Chemspider ID

55148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61204

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1009472

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-Hexyltetrahydro-2H-pyran-2-one (HMDB0036784)

MOL for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

3D MOL for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

3D SDF for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

3D-SDF for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

PDB for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

3D PDB for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

SMILES for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

INCHI for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

Structure for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

3D Structure for HMDB0036784 (6-Hexyltetrahydro-2H-pyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra