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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:58:24 UTC

Update Date

2023-02-21 17:28:15 UTC

HMDB ID

HMDB0040431

Secondary Accession Numbers

HMDB40431

Metabolite Identification

Common Name

Hexyl benzoate

Description

Hexyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Hexyl benzoate is a balsam, clean, and fresh tasting compound. Hexyl benzoate has been detected, but not quantified in, several different foods, such as black tea, red tea, milk and milk products, herbal tea, and teas (Camellia sinensis). This could make hexyl benzoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hexyl benzoate.

Structure

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

HMDB0040431
     RDKit          3D
Hexyl benzoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.3729   -0.3205    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    0.1560   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0788   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.4471   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.2857   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.0261   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    0.9153   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.2965    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -1.3720    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -0.3379    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.8357    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.8326    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.3752    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.5565    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.5468    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -0.9219    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.5956    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -0.8383    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    1.2338   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -0.4220   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.1710    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.4552    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5388   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.0439   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.7378   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.8107   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.6551    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    2.0850   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    1.7900    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.7678    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.3495    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   -2.4748    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.4412    0.4060 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

  Mrv0541 05061311502D          

 15 15  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040431

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

> <INCHI_KEY>
UUGLJVMIFJNVFH-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.656395412923167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl benzoate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.189759124666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890653460413916

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.15890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoic acid, hexyl ester

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040431
     RDKit          3D
Hexyl benzoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.3729   -0.3205    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    0.1560   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0788   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.4471   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.2857   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.0261   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    0.9153   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.2965    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -1.3720    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -0.3379    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.8357    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.8326    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.3752    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.5565    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.5468    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -0.9219    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.5956    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -0.8383    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    1.2338   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -0.4220   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.1710    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.4552    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5388   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.0439   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.7378   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.8107   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.6551    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    2.0850   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    1.7900    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.7678    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.3495    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   -2.4748    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.4412    0.4060 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   12                                                       
CONECT   11    8   15                                                       
CONECT   12    9   10   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0040431
HETATM    1  C1  UNL     1       5.373  -0.321   0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.574   0.156  -0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.079  -0.079  -0.013  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.410   0.447  -1.266  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.906   0.286  -1.238  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.310   1.026  -0.082  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.084   0.915  -0.007  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.722  -0.297   0.136  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.099  -1.372   0.207  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.189  -0.338   0.207  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.914   0.836   0.132  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.291   0.833   0.196  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.925  -0.375   0.338  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.233  -1.556   0.415  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.858  -1.547   0.351  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.237  -0.922   0.642  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.784   0.596   1.472  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.770  -0.838   1.730  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.693   1.234  -0.399  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.889  -0.422  -1.100  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.927  -1.171   0.064  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.751   0.455   0.880  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.623   1.539  -1.409  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.849  -0.044  -2.163  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.498   0.738  -2.168  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.652  -0.811  -1.228  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.732   0.655   0.874  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.565   2.085  -0.186  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.391   1.790   0.019  1.00  0.00           H  
HETATM   30  H15 UNL     1      -5.867   1.768   0.136  1.00  0.00           H  
HETATM   31  H16 UNL     1      -7.016  -0.350   0.386  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.774  -2.475   0.526  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.256  -2.441   0.406  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0040431
     RDKit          3D
Hexyl benzoate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.3729   -0.3205    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    0.1560   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0788   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.4471   -1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.2857   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    1.0261   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    0.9153   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.2965    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -1.3720    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -0.3379    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.8357    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2906    0.8326    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.3752    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -1.5565    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.5468    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2365   -0.9219    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    0.5956    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -0.8383    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    1.2338   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -0.4220   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.1710    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.4552    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.5388   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.0439   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976    0.7378   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.8107   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.6551    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    2.0850   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    1.7900    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666    1.7678    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.3495    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7740   -2.4748    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.4412    0.4060 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl benzoic acid	Generator
1-Hexyl benzoate	HMDB
2-Ethylhexyl-4-hydroxybenzoate	HMDB
Benzoic acid N-hexyl ester	HMDB
Benzoic acid, hexyl ester	HMDB
FEMA 3691	HMDB
Hexylbenzoate	HMDB
Hexylester kyseliny benzoove	HMDB
N-Hexyl benzoate	HMDB
N-Hexylbenzoate	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

hexyl benzoate

Traditional Name

benzoic acid, hexyl ester

CAS Registry Number

6789-88-4

SMILES

CCCCCCOC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChI Key

UUGLJVMIFJNVFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0040431)
Cell membrane (HMDB: HMDB0040431)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040431)

Source

Exogenous

Exogenous (HMDB: HMDB0040431)

Food

Food (HMDB: HMDB0040431)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Endogenous

Plant

Plant (HMDB: HMDB0040431)

Animal

Animal (HMDB: HMDB0040431)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040431)

Biological role

Nutrient (HMDB: HMDB0040431)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	272.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	8.92 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.672 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0099 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-6.9	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	61.16 m³·mol⁻¹	ChemAxon
Polarizability	24.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.438	31661259
DarkChem	[M-H]-	146.05	31661259
DeepCCS	[M+H]+	154.216	30932474
DeepCCS	[M-H]-	150.237	30932474
DeepCCS	[M-2H]-	187.805	30932474
DeepCCS	[M+Na]+	163.47	30932474
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.2	32859911
AllCCS	[M+Na]+	153.2	32859911
AllCCS	[M-H]-	152.9	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl benzoate	CCCCCCOC(=O)C1=CC=CC=C1	2176.2	Standard polar	33892256
Hexyl benzoate	CCCCCCOC(=O)C1=CC=CC=C1	1562.6	Standard non polar	33892256
Hexyl benzoate	CCCCCCOC(=O)C1=CC=CC=C1	1613.4	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 benzoate EI-B (Non-derivatized)	splash10-0bt9-9800000000-a0160de2555213049374	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-0ab9-8900000000-f68dec8f8af75af595c8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-0ab9-9800000000-75cd7a93b063fca7a7df	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-05fr-4900000000-6277c2ee9ea970dca1b3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate CI-B (Non-derivatized)	splash10-05fr-2900000000-a8607e4d6d2c756ca304	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-0ab9-9800000000-dfb349b635d78bc84bca	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-05fr-3900000000-c9118a2ac789e99690dd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-0bt9-9800000000-a0160de2555213049374	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-0ab9-8900000000-f68dec8f8af75af595c8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-0ab9-9800000000-75cd7a93b063fca7a7df	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-05fr-4900000000-6277c2ee9ea970dca1b3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate CI-B (Non-derivatized)	splash10-05fr-2900000000-a8607e4d6d2c756ca304	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-0ab9-9800000000-dfb349b635d78bc84bca	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl benzoate EI-B (Non-derivatized)	splash10-05fr-3900000000-c9118a2ac789e99690dd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-6900000000-7e077c8cc4093cd6700b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl benzoate 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 benzoate 10V, Positive-QTOF	splash10-0a4i-4490000000-99d1930236fb043ddb51	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 20V, Positive-QTOF	splash10-052r-9510000000-88eeb5b64224480479ea	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 40V, Positive-QTOF	splash10-0a4i-9400000000-6784dc0d27bc0f0d0b4f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 10V, Negative-QTOF	splash10-0a4i-2390000000-0c8c27671578f1f7a21a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 20V, Negative-QTOF	splash10-00fr-4920000000-97b833b13aeef36e99e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 40V, Negative-QTOF	splash10-004i-9500000000-31b547d8a92aaefdd02c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 10V, Negative-QTOF	splash10-0a4i-1190000000-63d096b3880091d6ca14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 20V, Negative-QTOF	splash10-00b9-9400000000-b83ca00e9a7a0df0b8a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 40V, Negative-QTOF	splash10-004i-9000000000-c114d86fabff69f3f72a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 10V, Positive-QTOF	splash10-0a4i-9770000000-8c70a92e1649e860f006	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 20V, Positive-QTOF	splash10-0a6r-9700000000-1216e74712e1abd0591b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl benzoate 40V, Positive-QTOF	splash10-004i-9300000000-1c0249e7bfaf535cdaa5	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23235

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hexyl benzoate (HMDB0040431)

MOL for HMDB0040431 (Hexyl benzoate)

3D MOL for HMDB0040431 (Hexyl benzoate)

3D SDF for HMDB0040431 (Hexyl benzoate)

3D-SDF for HMDB0040431 (Hexyl benzoate)

PDB for HMDB0040431 (Hexyl benzoate)

3D PDB for HMDB0040431 (Hexyl benzoate)

SMILES for HMDB0040431 (Hexyl benzoate)

INCHI for HMDB0040431 (Hexyl benzoate)

Structure for HMDB0040431 (Hexyl benzoate)

3D Structure for HMDB0040431 (Hexyl benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra