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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:06:29 UTC

Update Date

2023-02-21 17:26:06 UTC

HMDB ID

HMDB0037849

Secondary Accession Numbers

HMDB37849

Metabolite Identification

Common Name

Hexyl 2-methylpropanoate

Description

Hexyl 2-methylpropanoate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl 2-methylpropanoate is a sweet, apple, and berry tasting compound. Hexyl 2-methylpropanoate is found, on average, in the highest concentration within milk (cow). Hexyl 2-methylpropanoate has also been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make hexyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Hexyl 2-methylpropanoate.

Structure

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

HMDB0037849
     RDKit          3D
Hexyl 2-methylpropanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8205   -1.2901   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.5018   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.3640    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    1.1828    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.3970   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.4235   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.8394   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.0176   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -0.2846    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.6220   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.5378   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -1.3972    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.6419    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -2.1381    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.6320   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    0.1462   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.1927   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -0.2367    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.0801    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    1.9123    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.8410   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.3237    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.1805   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    2.0315   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    2.0536    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.2486   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.1851   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    1.2483   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    1.0966    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.6639    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -2.2052    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.7629    0.3820 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0037849
     RDKit          3D
Hexyl 2-methylpropanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8205   -1.2901   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.5018   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.3640    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    1.1828    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.3970   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.4235   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.8394   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.0176   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -0.2846    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.6220   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.5378   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -1.3972    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.6419    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -2.1381    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.6320   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    0.1462   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.1927   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -0.2367    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.0801    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    1.9123    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.8410   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.3237    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.1805   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    2.0315   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    2.0536    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.2486   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.1851   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    1.2483   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    1.0966    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.6639    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -2.2052    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.7629    0.3820 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.382   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.048   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9    2    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0037849
HETATM    1  C1  UNL     1       4.820  -1.290  -0.115  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.593  -0.502  -0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.198   0.364   0.602  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.011   1.183   0.246  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.778   0.397  -0.133  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.295   1.424  -0.440  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.518   0.839  -0.814  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.261  -0.018  -0.020  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.796  -0.285   1.118  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.540  -0.622  -0.425  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.503   0.538  -0.707  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.150  -1.397   0.721  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.399  -0.642   0.551  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.434  -2.138   0.490  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.405  -1.632  -1.002  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.818   0.146  -1.436  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.739  -1.193  -0.762  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.044  -0.237   1.516  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.061   1.080   0.743  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.771   1.912   1.072  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.234   1.841  -0.639  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.488  -0.324   0.630  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.035  -0.180  -1.063  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.055   2.032  -1.298  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.390   2.054   0.478  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.470  -1.249  -1.325  1.00  0.00           H  
HETATM   27  H15 UNL     1      -5.432   0.185  -1.168  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.974   1.248  -1.404  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.652   1.097   0.241  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.270  -0.664   1.566  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.480  -2.205   1.030  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.154  -1.763   0.382  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END

HMDB0037849
     RDKit          3D
Hexyl 2-methylpropanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.8205   -1.2901   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.5018   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    0.3640    0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    1.1828    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.3970   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.4235   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    0.8394   -0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.0176   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -0.2846    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.6220   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.5378   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -1.3972    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.6419    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -2.1381    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.6320   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    0.1462   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392   -1.1927   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -0.2367    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    1.0801    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    1.9123    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.8410   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.3237    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.1805   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    2.0315   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    2.0536    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.2486   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4322    0.1851   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    1.2483   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    1.0966    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.6639    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -2.2052    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.7629    0.3820 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
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl 2-methylpropanoic acid	Generator
(Phenylmethyl)-penicillin	HMDB
(Phenylmethyl)-penicillinic acid	HMDB
(Phenylmethyl)penicillin	HMDB
(Phenylmethyl)penicillinic acid	HMDB
1-Hexyl isobutyrate	HMDB
Abbocillin	HMDB
Benzopenicillin	HMDB
Benzyl-6-aminopenicillinic acid	HMDB
Benzyl-penicillinic acid	HMDB
Benzylpenicillin	HMDB
Benzylpenicillin g	HMDB
Benzylpenicillinic acid	HMDB
Caproyl isobutyrate	HMDB
Cilloral	HMDB
Cilopen	HMDB
Compocillin g	HMDB
Cosmopen	HMDB
Dropcillin	HMDB
Free benzylpenicillin	HMDB
Free penicillin g	HMDB
Free penicillin II	HMDB
Galofak	HMDB
Gelacillin	HMDB
Hexyl isobutanoate	HMDB
Hexyl isobutyrate	HMDB
Isobutyric acid, hexyl ester	HMDB
Liquacillin	HMDB
N-Hexyl isobutanoate	HMDB
N-Hexyl isobutyrate	HMDB
Penicillin	HMDB
Penicillin g	HMDB
Penicillin g potassium salt	HMDB
Pentids	HMDB
Pharmacillin	HMDB
Phenylacetamidopenicillanic acid	HMDB
Pradupen	HMDB
Specilline g	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

hexyl 2-methylpropanoate

Traditional Name

hexyl 2-methylpropanoate

CAS Registry Number

2349-07-7

SMILES

CCCCCCOC(=O)C(C)C

InChI Identifier

InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

InChI Key

CYHBDKTZDLSRMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037849)
Cell membrane (HMDB: HMDB0037849)

Source

Exogenous

Exogenous (HMDB: HMDB0037849)

Food

Food (HMDB: HMDB0037849)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037849)

Biological role

Nutrient (HMDB: HMDB0037849)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	198.00 to 199.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.686 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.9	ALOGPS
logP	3.38	ChemAxon
logS	-3.1	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	7	ChemAxon
Refractivity	49.69 m³·mol⁻¹	ChemAxon
Polarizability	21.56 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]+	141.98	31661259
DarkChem	[M-H]-	137.741	31661259
DeepCCS	[M+H]+	148.357	30932474
DeepCCS	[M-H]-	144.62	30932474
DeepCCS	[M-2H]-	182.549	30932474
DeepCCS	[M+Na]+	157.949	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	148.0	32859911
AllCCS	[M-H]-	145.4	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl 2-methylpropanoate	CCCCCCOC(=O)C(C)C	1368.4	Standard polar	33892256
Hexyl 2-methylpropanoate	CCCCCCOC(=O)C(C)C	1128.7	Standard non polar	33892256
Hexyl 2-methylpropanoate	CCCCCCOC(=O)C(C)C	1163.2	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-methylpropanoate EI-B (Non-derivatized)	splash10-0006-9000000000-e382ce27aa50afae3581	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl 2-methylpropanoate EI-B (Non-derivatized)	splash10-0006-9000000000-e382ce27aa50afae3581	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9100000000-a0e9f7833d3b1286f40b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl 2-methylpropanoate 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-methylpropanoate 10V, Positive-QTOF	splash10-00di-6900000000-a8f2d460f863d9c3ec1e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0079-9100000000-e71026d12d04cc85305c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0596-9000000000-10a1787fbdb8f44fbe95	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Negative-QTOF	splash10-00di-4900000000-83e5fa2724344f0ee3f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9200000000-36899d22f3bbf5131183	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000i-9000000000-e7ec1507d0ab0dbb0200	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Negative-QTOF	splash10-0fk9-0900000000-15ed782e493985848e44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Negative-QTOF	splash10-000i-9000000000-05080a392f2542f3266e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Negative-QTOF	splash10-000i-9000000000-22b04bd6d5908cb62cfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 10V, Positive-QTOF	splash10-0076-9000000000-aa593ef277e6555f4517	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 20V, Positive-QTOF	splash10-0fkc-9200000000-55cd97b5b109bbde5700	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl 2-methylpropanoate 40V, Positive-QTOF	splash10-0006-9000000000-a7d0944ff5bff3aa95a8	2021-09-22	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

FDB017000

KNApSAcK ID

Not Available

Chemspider ID

15988

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16872

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Wiese B, Martin K: Determination of benzylpenicillin in plasma and lymph at the ng ml-1 level by reversed-phase liquid chromatography in combination with digital subtraction chromatography technique. J Pharm Biomed Anal. 1989;7(1):107-18. [PubMed:2488601 ]
TRENNER NR, BUHS RP: A crystalline form of benzylpenicillinic acid. J Am Chem Soc. 1948 Sep;70(9):2897-2900. [PubMed:18882518 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hexyl 2-methylpropanoate (HMDB0037849)

MOL for HMDB0037849 (Hexyl 2-methylpropanoate)

3D MOL for HMDB0037849 (Hexyl 2-methylpropanoate)

3D SDF for HMDB0037849 (Hexyl 2-methylpropanoate)

3D-SDF for HMDB0037849 (Hexyl 2-methylpropanoate)

PDB for HMDB0037849 (Hexyl 2-methylpropanoate)

3D PDB for HMDB0037849 (Hexyl 2-methylpropanoate)

SMILES for HMDB0037849 (Hexyl 2-methylpropanoate)

INCHI for HMDB0037849 (Hexyl 2-methylpropanoate)

Structure for HMDB0037849 (Hexyl 2-methylpropanoate)

3D Structure for HMDB0037849 (Hexyl 2-methylpropanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra