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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:35:55 UTC

Update Date

2023-02-21 17:26:53 UTC

HMDB ID

HMDB0039215

Secondary Accession Numbers

HMDB39215

Metabolite Identification

Common Name

Hexyl 2-methylbutanoate

Description

Hexyl 2-methylbutanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Hexyl 2-methylbutanoate.

Structure

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

HMDB0039215
     RDKit          3D
Hexyl 2-methylbutanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8998    1.0862    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.0737    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.7032    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.4064   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.0978   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.0844   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -0.7964   -1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.3245   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.1358    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.0272   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -1.3151   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.5071    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.8055    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    2.0169    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546    1.2548   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    0.6891    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.8033    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -0.3247   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.4568   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    1.0580    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -1.2513    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.7637   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    0.5295    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.8927   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.3915   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.9514   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.7166   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -1.9060    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -1.1616   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -1.9070   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.3590    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.2996    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.8983    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.2960    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.4088   -0.2396 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  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  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
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HMDB0039215
     RDKit          3D
Hexyl 2-methylbutanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8998    1.0862    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.0737    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.7032    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.4064   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.0978   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.0844   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -0.7964   -1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.3245   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.1358    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.0272   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -1.3151   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.5071    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.8055    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    2.0169    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546    1.2548   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    0.6891    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.8033    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -0.3247   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.4568   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    1.0580    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -1.2513    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.7637   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    0.5295    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.8927   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.3915   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.9514   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.7166   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -1.9060    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -1.1616   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -1.9070   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.3590    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.2996    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.8983    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.2960    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.4088   -0.2396 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  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  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
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.946  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10    3    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0039215
HETATM    1  C1  UNL     1      -5.900   1.086   0.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.877   0.074   0.237  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.484   0.703   0.143  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.553  -0.406  -0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.119   0.098  -0.419  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.286  -1.084  -0.851  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.065  -0.796  -1.018  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.912  -0.324  -0.050  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.413  -0.136   1.101  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.343  -0.027  -0.256  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.011  -1.315  -0.691  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.996   0.507   1.001  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.461   0.806   0.769  1.00  0.00           C  
HETATM   14  H1  UNL     1      -5.393   2.017   0.989  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.655   1.255  -0.123  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.432   0.689   1.542  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.855  -0.803   0.932  1.00  0.00           H  
HETATM   18  H5  UNL     1      -5.163  -0.325  -0.758  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.498   1.457  -0.652  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.159   1.058   1.124  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.643  -1.251   0.391  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.839  -0.764  -1.307  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.818   0.530   0.533  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.152   0.893  -1.192  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.682  -1.392  -1.863  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.498  -1.951  -0.192  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.529   0.717  -1.057  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.171  -1.906   0.251  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.929  -1.162  -1.266  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.266  -1.907  -1.281  1.00  0.00           H  
HETATM   31  H18 UNL     1       3.446   1.359   1.429  1.00  0.00           H  
HETATM   32  H19 UNL     1       3.960  -0.300   1.781  1.00  0.00           H  
HETATM   33  H20 UNL     1       5.660   1.898   0.734  1.00  0.00           H  
HETATM   34  H21 UNL     1       6.115   0.296   1.487  1.00  0.00           H  
HETATM   35  H22 UNL     1       5.730   0.409  -0.240  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
CONECT    8    9    9   10
CONECT   10   11   12   27
CONECT   11   28   29   30
CONECT   12   13   31   32
CONECT   13   33   34   35
END

HMDB0039215
     RDKit          3D
Hexyl 2-methylbutanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8998    1.0862    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    0.0737    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    0.7032    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.4064   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1189    0.0978   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.0844   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -0.7964   -1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.3245   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.1358    1.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.0272   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -1.3151   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.5071    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4607    0.8055    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    2.0169    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546    1.2548   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    0.6891    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8552   -0.8033    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -0.3247   -0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    1.4568   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588    1.0580    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -1.2513    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.7637   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    0.5295    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.8927   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -1.3915   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -1.9514   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.7166   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -1.9060    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -1.1616   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -1.9070   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.3590    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.2996    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    1.8983    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    0.2960    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    0.4088   -0.2396 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  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  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
 10 27  1  0
 11 28  1  0
 11 29  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl 2-methylbutanoic acid	Generator
2-Methylbutanoic acid, N-hexyl ester	HMDB
Bromoacetylcarnitine	HMDB
Butanoic acid, 2-methyl-, hexyl ester	HMDB
Butyric acid, 2-methyl-, hexyl ester	HMDB
FEMA 3499	HMDB
Hexyl 2-methylbutyrate	HMDB
N-Hexyl 2-methyl butyrate	HMDB
N-Hexyl 2-methylbutanoate	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

hexyl 2-methylbutanoate

Traditional Name

hexyl 2-methylbutanoate

CAS Registry Number

10032-15-2

SMILES

CCCCCCOC(=O)C(C)CC

InChI Identifier

InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3

InChI Key

YUECNVSODFDKOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039215)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039215)

Source

Endogenous

Endogenous (HMDB: HMDB0039215)

Animal

Animal (HMDB: HMDB0039215)

Exogenous

Food

Food (HMDB: HMDB0039215)

Fruit

Pome

Apple (FooDB: FOOD00105)
Asian pear (FooDB: FOOD00291)

Drupe

Sweet cherry (FooDB: FOOD00145)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039215)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039215)

Lipid metabolism pathway (HMDB: HMDB0039215)

Cellular process

Cell signaling (HMDB: HMDB0039215)

Biochemical process

Lipid transport (HMDB: HMDB0039215)

Role

Biological role

Energy source (HMDB: HMDB0039215)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039215)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039215)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	105.00 °C. @ 30.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	4.196 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	4.1	ALOGPS
logP	3.82	ChemAxon
logS	-3.6	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	8	ChemAxon
Refractivity	54.29 m³·mol⁻¹	ChemAxon
Polarizability	23.41 Å³	ChemAxon
Number of Rings	0	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]+	145.183	31661259
DarkChem	[M-H]-	142.119	31661259
DeepCCS	[M+H]+	151.769	30932474
DeepCCS	[M-H]-	148.482	30932474
DeepCCS	[M-2H]-	185.81	30932474
DeepCCS	[M+Na]+	161.355	30932474
AllCCS	[M+H]+	148.6	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	153.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl 2-methylbutanoate	CCCCCCOC(=O)C(C)CC	1446.7	Standard polar	33892256
Hexyl 2-methylbutanoate	CCCCCCOC(=O)C(C)CC	1225.9	Standard non polar	33892256
Hexyl 2-methylbutanoate	CCCCCCOC(=O)C(C)CC	1261.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexyl 2-methylbutanoate EI-B (Non-derivatized)	splash10-0pbc-9100000000-1821ad6839ddf9e7fae2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl 2-methylbutanoate EI-B (Non-derivatized)	splash10-0pbc-9100000000-1821ad6839ddf9e7fae2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9100000000-c9a5b73d57db0b4c164b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 2-methylbutanoate 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 - Hexyl 2-methylbutanoate 10V, Positive-QTOF	splash10-000i-6900000000-74cf23d763fd5d09ce08	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Positive-QTOF	splash10-000i-9200000000-7afbe243cddc743db4b5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Positive-QTOF	splash10-0ap3-9000000000-e0a5251374f95bb68216	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 10V, Negative-QTOF	splash10-000i-2900000000-3777af414fc82f7025a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0udr-6900000000-db7024a687931807192f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0a4i-9100000000-8fc817cabbf0abda4ee4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 10V, Negative-QTOF	splash10-0f79-0900000000-d038fe82222dc881729b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Negative-QTOF	splash10-0udi-2900000000-0e5e71032d84f7c90b17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Negative-QTOF	splash10-0zfr-9200000000-34ca308900238f073699	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 10V, Positive-QTOF	splash10-052r-9300000000-09da3824d61ef380bf3d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 20V, Positive-QTOF	splash10-000i-9100000000-a96c0b63c187650a7925	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylbutanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-03e68d237075e724478e	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

Extracellular
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

FDB018747

KNApSAcK ID

C00035642

Chemspider ID

23221

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24838

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1024372

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Hexyl 2-methylbutanoate (HMDB0039215)

MOL for HMDB0039215 (Hexyl 2-methylbutanoate)

3D MOL for HMDB0039215 (Hexyl 2-methylbutanoate)

3D SDF for HMDB0039215 (Hexyl 2-methylbutanoate)

3D-SDF for HMDB0039215 (Hexyl 2-methylbutanoate)

PDB for HMDB0039215 (Hexyl 2-methylbutanoate)

3D PDB for HMDB0039215 (Hexyl 2-methylbutanoate)

SMILES for HMDB0039215 (Hexyl 2-methylbutanoate)

INCHI for HMDB0039215 (Hexyl 2-methylbutanoate)

Structure for HMDB0039215 (Hexyl 2-methylbutanoate)

3D Structure for HMDB0039215 (Hexyl 2-methylbutanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra