Showing metabocard for Hexyl acetate (MMDBc0033430)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:16 UTC
Update Date2024-04-30 20:08:49 UTC
Metabolite IDMMDBc0033430
Metabolite Identification
Common NameHexyl acetate
DescriptionHexyl acetate, also known as N-hexyl ethanoate or hexyl acetic acid, 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). The acetate ester of hexan-1-ol. Hexyl acetate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hexyl acetate is a sweet, apple, and banana tasting compound. Hexyl acetate is found, on average, in the highest concentration within highbush blueberries. Hexyl acetate has also been detected, but not quantified, in several different foods, such as alcoholic beverages, pears, oats, roman camomiles, and sweet cherries. This could make hexyl acetate a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4a5cdb558>


  Mrv1652303202018592D          

 10  9  0  0  0  0            999 V2000
   -4.6775    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fa4a5cdb558>

HMDB0029980
     RDKit          3D
Hexyl acetate
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6358    0.5629    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    0.1198   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.0992   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.8521    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.9889    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    0.3346    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    0.2905    1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -0.0972    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.1408    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -0.4282   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.4475    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8645   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.2701    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.7426   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -0.9225   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    1.1430   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -0.1932   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.4642    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -1.8310   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -1.6717    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.4121   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    0.6605    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.1322    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -1.1377    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -0.0543   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    0.6574    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fa4a5cdb558>


  Mrv1652303202018592D          

 10  9  0  0  0  0            999 V2000
   -4.6775    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033430

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

> <INCHI_KEY>
AOGQPLXWSUTHQB-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.572729592870203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl acetate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.1355846863333334

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176960734

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.4884

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fa4a5cdb558>

HMDB0029980
     RDKit          3D
Hexyl acetate
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6358    0.5629    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    0.1198   -1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.0992   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.8521    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.9889    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    0.3346    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373    0.2905    1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -0.0972    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.1408    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -0.4282   -1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    1.4475    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.8645   -0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -0.2701    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.7426   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717   -0.9225   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    1.1430   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -0.1932   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.4642    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -1.8310   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -1.6717    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.4121   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    0.6605    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    1.1322    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -1.1377    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -0.0543   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    0.6574    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
M  END
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PDB for #<Metabolite:0x00007fa4a5cdb558>

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      -8.731   3.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.398   2.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.064   3.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.730   2.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.397   3.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.063   2.420   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.729   3.190   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.604   2.420   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.938   3.190   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.604   0.880   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007fa4a5cdb558>

COMPND    HMDB0029980
HETATM    1  C1  UNL     1       3.636   0.563   0.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.966   0.120  -1.112  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.442   0.099  -0.971  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.085  -0.852   0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.386  -0.989   0.384  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.949   0.335   0.773  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.337   0.291   1.042  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.285  -0.097   0.110  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.743  -0.141   0.401  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.916  -0.428  -1.030  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.104   1.448   0.549  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.667   0.864  -0.076  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.698  -0.270   0.888  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.277   0.743  -1.981  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.272  -0.923  -1.345  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.143   1.143  -0.802  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.054  -0.193  -1.961  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.545  -0.464   1.066  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.558  -1.831  -0.122  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.495  -1.672   1.257  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.847  -1.412  -0.533  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.442   0.660   1.705  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.717   1.132   0.009  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.965  -1.138   0.883  1.00  0.00           H  
HETATM   25  H15 UNL     1      -5.322  -0.054  -0.530  1.00  0.00           H  
HETATM   26  H16 UNL     1      -5.044   0.657   1.113  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   24   25   26
END
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SMILES for #<Metabolite:0x00007fa4a5cdb558>

CCCCCCOC(C)=O
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INCHI for #<Metabolite:0x00007fa4a5cdb558>

InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
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Synonyms
ValueSource
N-Hexyl ethanoateChEBI
N-Hexyl ethanoic acidGenerator
Hexyl acetic acidGenerator
1-Hexyl acetateHMDB
1-Octanamine, hydrochlorideHMDB
Acetate C6HMDB
Acetic acid N-hexyl esterHMDB
Acetic acid, hexyl esterHMDB
FEMA 2565HMDB
Hexyl alcohol, acetateHMDB
Hexyl ester OF acetic acidHMDB
Hexyl ethanoateHMDB
Methylamyl acetateHMDB
N-Hexyl acetateHMDB
Molecular FormulaC8H16O2
Average Mass144.2114
Monoisotopic Mass144.115029756
IUPAC Namehexyl acetate
Traditional Namehexyl acetate
CAS Registry Number142-92-7
SMILES
CCCCCCOC(C)=O
InChI Identifier
InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
InChI KeyAOGQPLXWSUTHQB-UHFFFAOYSA-N