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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:12:17 UTC

Update Date

2023-02-21 17:25:07 UTC

HMDB ID

HMDB0036140

Secondary Accession Numbers

HMDB36140

Metabolite Identification

Common Name

5-Hexyldihydro-5-methyl-2(3H)-furanone

Description

5-Hexyldihydro-5-methyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Based on a literature review very few articles have been published on 5-Hexyldihydro-5-methyl-2(3H)-furanone.

Structure

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

HMDB0036140
     RDKit          3D
5-Hexyldihydro-5-methyl-2(3H)-furanone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2086   -0.1404   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.5397    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.1797    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.2662    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.4191    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.0911   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.5168   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.0024   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -0.0924   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.3794   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.9466    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -1.4462    1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.0967    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.8877   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.7922   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.1906   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.2732    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -1.6197    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.1413    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.2722    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.3528    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.0654   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    1.5049    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.0963    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.1996   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.1421   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    2.4142    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    2.4514   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    2.2222   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.5533   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.3455   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.7899   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -2.0869   -0.5942 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
  7  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
  8 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

HMDB0036140
     RDKit          3D
5-Hexyldihydro-5-methyl-2(3H)-furanone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2086   -0.1404   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.5397    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.1797    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.2662    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.4191    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.0911   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.5168   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.0024   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -0.0924   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.3794   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.9466    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -1.4462    1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.0967    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.8877   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.7922   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.1906   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.2732    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -1.6197    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.1413    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.2722    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.3528    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.0654   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    1.5049    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.0963    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.1996   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.1421   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    2.4142    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    2.4514   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    2.2222   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.5533   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.3455   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.7899   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -2.0869   -0.5942 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
  7  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
  8 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       1.875  -0.089   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.477  -1.579   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.769  -2.420   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.964  -1.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.409  -0.014   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.454  -1.847   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.037  -2.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.705  -0.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.834  -0.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.605   1.086   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.144   1.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.915   2.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.454   2.420   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7    8                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    1    4                                                       
CONECT    6    4                                                            
CONECT    7    2                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0036140
HETATM    1  C1  UNL     1       4.209  -0.140  -0.888  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.969  -0.540   0.563  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.722   0.180   1.027  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.583  -0.266   0.131  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.279   0.419   0.535  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.781  -0.091  -0.413  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.139   0.517  -0.118  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.048   2.002  -0.261  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.104  -0.092  -1.136  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.478  -1.379  -0.430  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.529  -0.947   0.988  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.264  -1.446   1.880  1.00  0.00           O  
HETATM   13  O2  UNL     1      -2.625   0.097   1.140  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.837   0.888  -1.029  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.603  -0.792  -1.569  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.283  -0.191  -1.133  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.835  -0.273   1.198  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.742  -1.620   0.550  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.454  -0.141   2.055  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.825   1.272   1.049  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.392  -1.353   0.238  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.768  -0.065  -0.935  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.331   1.505   0.424  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.010   0.096   1.573  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.800  -1.200  -0.338  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.457   0.142  -1.446  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.674   2.414   0.693  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.044   2.451  -0.531  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.277   2.222  -1.038  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.987   0.553  -1.301  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.572  -0.346  -2.088  1.00  0.00           H  
HETATM   32  H19 UNL     1      -4.440  -1.790  -0.789  1.00  0.00           H  
HETATM   33  H20 UNL     1      -2.623  -2.087  -0.594  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    9   13
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   13
END

HMDB0036140
     RDKit          3D
5-Hexyldihydro-5-methyl-2(3H)-furanone
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2086   -0.1404   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -0.5397    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221    0.1797    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.2662    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.4191    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -0.0911   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.5168   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    2.0024   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -0.0924   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.3794   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.9466    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640   -1.4462    1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.0967    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.8877   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -0.7922   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.1906   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.2732    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421   -1.6197    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.1413    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.2722    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -1.3528    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.0654   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    1.5049    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.0963    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -1.1996   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.1421   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    2.4142    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440    2.4514   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    2.2222   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874    0.5533   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.3455   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -1.7899   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -2.0869   -0.5942 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
  7  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
  8 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
4-Hydroxy-4-methyldecanoic acid lactone	HMDB
4-Methyl-4-decanolide	HMDB
g-Methyldecalactone	HMDB

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Weight

184.2753

Monoisotopic Molecular Weight

184.146329884

IUPAC Name

5-hexyl-5-methyloxolan-2-one

Traditional Name

5-hexyl-5-methyloxolan-2-one

CAS Registry Number

7011-83-8

SMILES

CCCCCCC1(C)CCC(=O)O1

InChI Identifier

InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3

InChI Key

ALWUKGXLBSQSMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
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: HMDB0036140)

Source

Exogenous

Exogenous (HMDB: HMDB0036140)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	135.00 °C. @ 0.50 mm Hg	The Good Scents Company Information System
Water Solubility	138.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.832 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	3.73	ALOGPS
logP	3.15	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7.1	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	52.29 m³·mol⁻¹	ChemAxon
Polarizability	22.22 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]+	143.542	31661259
DarkChem	[M-H]-	141.171	31661259
DeepCCS	[M+H]+	150.155	30932474
DeepCCS	[M-H]-	146.267	30932474
DeepCCS	[M-2H]-	184.108	30932474
DeepCCS	[M+Na]+	159.448	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	149.9	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	152.5	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. Predicted by Afia on May 17, 2022.	6.84 minutes	32390414
Predicted by Siyang on May 30, 2022	17.4978 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2459.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	558.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	343.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	809.6 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	799.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1508.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.1 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	1536.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	588.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	626.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	577.9 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	32.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hexyldihydro-5-methyl-2(3H)-furanone	CCCCCCC1(C)CCC(=O)O1	2118.7	Standard polar	33892256
5-Hexyldihydro-5-methyl-2(3H)-furanone	CCCCCCC1(C)CCC(=O)O1	1423.0	Standard non polar	33892256
5-Hexyldihydro-5-methyl-2(3H)-furanone	CCCCCCC1(C)CCC(=O)O1	1480.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone EI-B (Non-derivatized)	splash10-0002-9100000000-6811a818d6994586cd8f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone EI-B (Non-derivatized)	splash10-0002-9100000000-6811a818d6994586cd8f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9300000000-f9c0347009d8c515c34c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 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-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOF	splash10-000i-1900000000-cc69e3775d292a13dbb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOF	splash10-0609-6900000000-1800a09caf410d7cf9db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOF	splash10-05mo-9000000000-f3bed8235e54fd1d3006	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOF	splash10-001i-0900000000-0911e76587f75bd60558	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOF	splash10-001r-1900000000-44f0734e8afc1c48352d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOF	splash10-0006-9400000000-b4609f071a73f4fcffe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOF	splash10-001i-0900000000-bdf024d2f8d89dbc72d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOF	splash10-001i-0900000000-94a4b1f0dc6bc363b457	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOF	splash10-0560-5900000000-7ebbc668e4f2d6e4e265	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOF	splash10-0006-9400000000-2a1ae63de37145af6753	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOF	splash10-052f-9200000000-df394dc8f292e59c9bb8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hexyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOF	splash10-052f-9200000000-b3fa7dc4a14d5b4ed512	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

FDB015046

KNApSAcK ID

Not Available

Chemspider ID

251275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

285097

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1010251

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-Hexyldihydro-5-methyl-2(3H)-furanone (HMDB0036140)

MOL for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

3D MOL for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

3D SDF for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

3D-SDF for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

PDB for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

3D PDB for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

SMILES for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

INCHI for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

Structure for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

3D Structure for HMDB0036140 (5-Hexyldihydro-5-methyl-2(3H)-furanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra