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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 18:22:06 UTC

Update Date

2023-02-21 17:23:29 UTC

HMDB ID

HMDB0033620

Secondary Accession Numbers

HMDB33620

Metabolite Identification

Common Name

Hexyl butyrate

Description

Hexyl butyrate 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 significant number of articles have been published on Hexyl butyrate.

Structure

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

HMDB0033620
     RDKit          3D
Hexyl butyrate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.7061    0.5709    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    1.2810    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.5879   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.8398   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.5569   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -0.9374   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.8626   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.3132   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.1023   -1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -0.1885    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    0.4466    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.6151    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    1.2262    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.3564   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.3882    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    2.3227    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.2998    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.5987   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.1398   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.3571   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.8622    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.5883   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.5915   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.5596   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    0.0908   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    0.3503    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -1.2354    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -0.2240   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    1.3967    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.4270    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.9757    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -0.2830    1.9245 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
 11 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
 10 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

HMDB0033620
     RDKit          3D
Hexyl butyrate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.7061    0.5709    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    1.2810    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.5879   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.8398   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.5569   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -0.9374   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.8626   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.3132   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.1023   -1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -0.1885    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    0.4466    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.6151    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    1.2262    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.3564   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.3882    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    2.3227    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.2998    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.5987   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.1398   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.3571   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.8622    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.5883   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.5915   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.5596   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    0.0908   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    0.3503    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -1.2354    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -0.2240   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    1.3967    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.4270    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.9757    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -0.2830    1.9245 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
 11 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
 10 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  O   UNK     0      -2.664  -1.156   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.332  -1.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332  -1.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.664  -1.156   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.332  -3.463   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.997  -1.928   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.331  -1.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.664  -1.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.999  -1.162   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.331  -1.933   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.666  -1.164   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0033620
HETATM    1  C1  UNL     1       4.706   0.571   0.584  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.398   1.281   0.424  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.503   0.588  -0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.219  -0.840  -0.163  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.349  -1.557  -1.135  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.013  -0.937  -1.354  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.757  -0.863  -0.158  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.024  -0.313  -0.187  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.441   0.102  -1.298  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.902  -0.189   0.992  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.199   0.447   0.619  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.154   0.615   1.749  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.379   1.226   1.166  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.175   0.356  -0.410  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.516  -0.388   1.140  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.593   2.323   0.141  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.878   1.300   1.403  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.010   0.599  -1.567  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.539   1.140  -0.594  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.200  -1.357  -0.131  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.815  -0.862   0.861  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.873  -1.588  -2.111  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.199  -2.591  -0.779  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.548  -1.560  -2.075  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.113   0.091  -1.725  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.376   0.350   1.807  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.044  -1.235   1.387  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.679  -0.224  -0.152  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.018   1.397   0.118  1.00  0.00           H  
HETATM   30  H18 UNL     1      -5.880   1.427   1.451  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.673   0.976   2.680  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.783  -0.283   1.924  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   26   27
CONECT   11   12   28   29
CONECT   12   30   31   32
END

HMDB0033620
     RDKit          3D
Hexyl butyrate
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.7061    0.5709    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    1.2810    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.5879   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -0.8398   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -1.5569   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -0.9374   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.8626   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -0.3132   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.1023   -1.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -0.1885    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    0.4466    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1538    0.6151    1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    1.2262    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.3564   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.3882    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    2.3227    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.2998    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    0.5987   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.1398   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.3571   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.8622    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.5883   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -2.5915   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.5596   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    0.0908   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755    0.3503    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -1.2354    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -0.2240   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    1.3967    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    1.4270    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.9757    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -0.2830    1.9245 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
 11 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
 10 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 butanoate	ChEBI
Hexyl butanoic acid	Generator
Hexyl butyric acid	Generator
1-Hexyl butyrate	HMDB
Butanoic acid, hexyl ester	HMDB
Butyric acid, hexyl ester	HMDB
N-Hexyl butanoate	HMDB
N-Hexyl butyrate	HMDB
N-Hexyl N-butanoate	HMDB
N-Hexyl N-butyrate	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

hexyl butanoate

Traditional Name

butanoic acid, hexyl ester

CAS Registry Number

2639-63-6

SMILES

CCCCCCOC(=O)CCC

InChI Identifier

InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3

InChI Key

XAPCMTMQBXLDBB-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

fatty acid ester (CHEBI:87559 )
Wax monoesters (LMFA07010419 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Urine (HMDB: HMDB0033620)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033620)

Source

Endogenous

Endogenous (HMDB: HMDB0033620)

Plant

Plant (HMDB: HMDB0033620)

Animal

Animal (HMDB: HMDB0033620)

Exogenous

Food

Food (HMDB: HMDB0033620)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Asian pear (FooDB: FOOD00291)

Tropical fruit

Passion fruit (FooDB: FOOD00128)

Drupe

Sweet cherry (FooDB: FOOD00145)

Fruits (FooDB: FOOD00871)

Tea

Herb and spice

Herb

Roman camomile (FooDB: FOOD00046)

Exogenous (HMDB: HMDB0033620)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033620)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033620)

Lipid metabolism pathway (HMDB: HMDB0033620)

Cellular process

Cell signaling (HMDB: HMDB0033620)

Biochemical process

Lipid transport (HMDB: HMDB0033620)

Role

Biological role

Energy source (HMDB: HMDB0033620)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033620)

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0033620)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-78 °C	Not Available
Boiling Point	204.00 to 206.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	33.39 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.842 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.83	ALOGPS
logP	3.28	ChemAxon
logS	-3.2	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	8	ChemAxon
Refractivity	49.72 m³·mol⁻¹	ChemAxon
Polarizability	21.52 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]+	141.725	31661259
DarkChem	[M-H]-	138.847	31661259
DeepCCS	[M+H]+	145.573	30932474
DeepCCS	[M-H]-	142.005	30932474
DeepCCS	[M-2H]-	179.779	30932474
DeepCCS	[M+Na]+	155.095	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.4	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	149.4	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.	7.53 minutes	32390414
Predicted by Siyang on May 30, 2022	17.8399 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2400.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	595.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	224.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	375.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	784.6 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	768.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1548.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	504.1 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	1574.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	543.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	559.6 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	14.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl butyrate	CCCCCCOC(=O)CCC	1406.7	Standard polar	33892256
Hexyl butyrate	CCCCCCOC(=O)CCC	1178.7	Standard non polar	33892256
Hexyl butyrate	CCCCCCOC(=O)CCC	1213.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexyl butyrate EI-B (Non-derivatized)	splash10-0006-9000000000-c8872258839b61d390df	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl butyrate EI-B (Non-derivatized)	splash10-0006-9000000000-c8872258839b61d390df	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9100000000-9f8196fd8fcb4b814812	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl butyrate 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 butyrate 10V, Positive-QTOF	splash10-00di-6900000000-368fabd4b2575589195b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 20V, Positive-QTOF	splash10-0079-9200000000-27d4a37c4787bf47f7fd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 40V, Positive-QTOF	splash10-052o-9000000000-22561504063c6adcb91a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 10V, Negative-QTOF	splash10-00xr-8900000000-480bd7612e20fa9239a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 20V, Negative-QTOF	splash10-00kr-9200000000-73d81bff8e0227cfce5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 40V, Negative-QTOF	splash10-00kf-9000000000-53888f5f63b2eccb81bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 10V, Positive-QTOF	splash10-0076-9000000000-9c8633e250e33b093eae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 20V, Positive-QTOF	splash10-0596-9000000000-8750a7c084310c2d0b79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 40V, Positive-QTOF	splash10-052f-9000000000-22625670baa9b4459300	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 10V, Negative-QTOF	splash10-0udi-0900000000-c88e28e333946d3bdfd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 20V, Negative-QTOF	splash10-000i-9000000000-c10c5926a9899a63e020	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl butyrate 40V, Negative-QTOF	splash10-066u-9000000000-5bfd33ac1f466ca55d49	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

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected and Quantified	338.626 nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	26416813	details
Feces	Detected and Quantified	2844.461 nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	26416813	details
Feces	Detected and Quantified	1056.514 nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	26416813	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011708

KNApSAcK ID

C00035702

Chemspider ID

16570

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17525

PDB ID

Not Available

ChEBI ID

87559

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1023951

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 butyrate (HMDB0033620)

MOL for HMDB0033620 (Hexyl butyrate)

3D MOL for HMDB0033620 (Hexyl butyrate)

3D SDF for HMDB0033620 (Hexyl butyrate)

3D-SDF for HMDB0033620 (Hexyl butyrate)

PDB for HMDB0033620 (Hexyl butyrate)

3D PDB for HMDB0033620 (Hexyl butyrate)

SMILES for HMDB0033620 (Hexyl butyrate)

INCHI for HMDB0033620 (Hexyl butyrate)

Structure for HMDB0033620 (Hexyl butyrate)

3D Structure for HMDB0033620 (Hexyl butyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra