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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:18 UTC

Update Date

2023-02-21 17:21:42 UTC

HMDB ID

HMDB0032176

Secondary Accession Numbers

HMDB32176

Metabolite Identification

Common Name

Benzyl hexanoate

Description

Benzyl hexanoate, also known as benzyl caproate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Based on a literature review very few articles have been published on Benzyl hexanoate.

Structure

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

HMDB0032176
     RDKit          3D
Benzyl hexanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.8358    0.1355   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    0.4403    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.2320   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.0479    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.6369   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -0.3330    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.8669    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.3195    0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.1003    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -0.3424    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.1155   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.5919   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    1.1039   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.8755    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    0.1632    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    0.8637   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.9255   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.1565   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    1.5035    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -0.0366    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -1.3192   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.1674   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.4169    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.1008    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.1914   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.6953   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5070    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -2.0730    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.4876   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.7754   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    1.6615   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    1.2728    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    0.0054    2.4025 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  2  0
  6  8  1  0
  8  9  1  0
  9 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
  9 27  1  0
  9 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 05061306242D          

 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
   10.7171    3.7125    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    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
   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
    6.4302    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
    9.2881    4.5375    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
    7.1447    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  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>
HMDB0032176

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3

> <INCHI_KEY>
HRSXWUSONDBHSP-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.167441129581494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl hexanoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.6812633010000004

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044657991297326

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.45530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032176
     RDKit          3D
Benzyl hexanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.8358    0.1355   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    0.4403    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.2320   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.0479    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.6369   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -0.3330    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.8669    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.3195    0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.1003    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -0.3424    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.1155   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.5919   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    1.1039   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.8755    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    0.1632    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    0.8637   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.9255   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.1565   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    1.5035    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -0.0366    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -1.3192   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.1674   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.4169    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.1008    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.1914   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.6953   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5070    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -2.0730    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.4876   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.7754   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    1.6615   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    1.2728    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    0.0054    2.4025 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  2  0
  6  8  1  0
  8  9  1  0
  9 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
  9 27  1  0
  9 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      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   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      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   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      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337  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    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3   10                                                       
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6   12                                                       
CONECT    9    7   12                                                       
CONECT   10    5   13                                                       
CONECT   11   12   15                                                       
CONECT   12    8    9   11                                                  
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0032176
HETATM    1  C1  UNL     1      -5.836   0.136  -0.524  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.581   0.440   0.275  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.432  -0.232  -0.440  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.154   0.048   0.300  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.973  -0.637  -0.400  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.270  -0.333   0.354  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.582   0.867   0.571  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.113  -1.320   0.838  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.298  -1.100   1.548  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.293  -0.342   0.751  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.134  -0.116  -0.611  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.075   0.592  -1.325  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.225   1.104  -0.699  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.378   0.875   0.650  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.419   0.163   1.347  1.00  0.00           C  
HETATM   16  H1  UNL     1      -6.621   0.864  -0.330  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.141  -0.925  -0.336  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.561   0.156  -1.607  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.458   1.504   0.450  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.741  -0.037   1.277  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.598  -1.319  -0.481  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.311   0.167  -1.460  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.212  -0.417   1.329  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.919   1.101   0.419  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.906  -0.191  -1.438  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.168  -1.695  -0.535  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.118  -0.507   2.493  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.672  -2.073   1.924  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.262  -0.488  -1.124  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.963   0.775  -2.388  1.00  0.00           H  
HETATM   31  H16 UNL     1       5.956   1.662  -1.265  1.00  0.00           H  
HETATM   32  H17 UNL     1       6.272   1.273   1.141  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.578   0.005   2.403  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    7    8
CONECT    8    9
CONECT    9   10   27   28
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

HMDB0032176
     RDKit          3D
Benzyl hexanoate
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.8358    0.1355   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807    0.4403    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.2320   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.0479    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -0.6369   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -0.3330    0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.8669    0.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.3195    0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -1.1003    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -0.3424    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.1155   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    0.5919   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    1.1039   -0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781    0.8755    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194    0.1632    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    0.8637   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410   -0.9255   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.1565   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    1.5035    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -0.0366    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -1.3192   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.1674   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -0.4169    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    1.1008    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.1914   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -1.6953   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5070    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -2.0730    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.4876   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.7754   -2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    1.6615   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    1.2728    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    0.0054    2.4025 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  2  0
  6  8  1  0
  8  9  1  0
  9 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
  9 27  1  0
  9 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
Benzyl hexanoic acid	Generator
Benzyl caproate	HMDB
Benzyl N-hexanoate	HMDB
Hexanoic acid, phenylmethyl ester	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

benzyl hexanoate

Traditional Name

benzyl hexanoate

CAS Registry Number

6938-45-0

SMILES

CCCCCC(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3

InChI Key

HRSXWUSONDBHSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032176)
Cell membrane (HMDB: HMDB0032176)

Source

Endogenous

Endogenous (HMDB: HMDB0032176)

Exogenous

Food

Food (HMDB: HMDB0032176)

Exogenous (HMDB: HMDB0032176)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.68	ChemAxon
logS	-4	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	7	ChemAxon
Refractivity	60.46 m³·mol⁻¹	ChemAxon
Polarizability	24.17 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]+	150.66	31661259
DarkChem	[M-H]-	148.201	31661259
DeepCCS	[M+H]+	149.996	30932474
DeepCCS	[M-H]-	146.167	30932474
DeepCCS	[M-2H]-	183.493	30932474
DeepCCS	[M+Na]+	159.157	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	152.9	32859911
AllCCS	[M+Na-2H]-	153.7	32859911
AllCCS	[M+HCOO]-	154.6	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.	8.82 minutes	32390414
Predicted by Siyang on May 30, 2022	18.4597 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2638.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	618.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	237.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	375.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	810.2 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	800.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1671.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	561.2 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	1640.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	456.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	531.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	529.0 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	17.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzyl hexanoate	CCCCCC(=O)OCC1=CC=CC=C1	2089.4	Standard polar	33892256
Benzyl hexanoate	CCCCCC(=O)OCC1=CC=CC=C1	1534.3	Standard non polar	33892256
Benzyl hexanoate	CCCCCC(=O)OCC1=CC=CC=C1	1568.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-ee77375216f2346e2033	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzyl hexanoate 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 - Benzyl hexanoate 10V, Positive-QTOF	splash10-0a4l-9160000000-1019b4655af0012f728b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Positive-QTOF	splash10-0006-9100000000-26864ab676bb51bfe081	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Positive-QTOF	splash10-0006-9000000000-9bff469ea60d11eb16cd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 10V, Negative-QTOF	splash10-0a4j-7290000000-d5fdf93f1c23f8f06e4d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Negative-QTOF	splash10-05mk-9520000000-d00ced71e33f19cfcd6e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Negative-QTOF	splash10-004l-9100000000-2b3f9b99d8114b47c907	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 10V, Positive-QTOF	splash10-0006-9000000000-6f837dd89d753920c87f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Positive-QTOF	splash10-0006-9000000000-10b20d7f6e333eba2609	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Positive-QTOF	splash10-0006-9000000000-cc8057bb9cf269cd9e7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 10V, Negative-QTOF	splash10-0a4i-5950000000-72162fabaa3bdb0ec91b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 20V, Negative-QTOF	splash10-0a6u-9200000000-01244394e9f15d709abb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzyl hexanoate 40V, Negative-QTOF	splash10-0ar3-9000000000-f586b1c8eec0539975c9	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

FDB009017

KNApSAcK ID

C00035911

Chemspider ID

21852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23367

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Benzyl hexanoate (HMDB0032176)

MOL for HMDB0032176 (Benzyl hexanoate)

3D MOL for HMDB0032176 (Benzyl hexanoate)

3D SDF for HMDB0032176 (Benzyl hexanoate)

3D-SDF for HMDB0032176 (Benzyl hexanoate)

PDB for HMDB0032176 (Benzyl hexanoate)

3D PDB for HMDB0032176 (Benzyl hexanoate)

SMILES for HMDB0032176 (Benzyl hexanoate)

INCHI for HMDB0032176 (Benzyl hexanoate)

Structure for HMDB0032176 (Benzyl hexanoate)

3D Structure for HMDB0032176 (Benzyl hexanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra