Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:38 UTC

Update Date

2023-02-21 17:21:37 UTC

HMDB ID

HMDB0032078

Secondary Accession Numbers

HMDB32078

Metabolite Identification

Common Name

Dibenzyl ether

Description

Dibenzyl ether, also known as benzyl oxide or fema 2371, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Dibenzyl ether is a sweet, almond, and cherry tasting compound. Dibenzyl ether has been detected, but not quantified, in dills. This could make dibenzyl ether a potential biomarker for the consumption of these foods.

Structure

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

HMDB0032078
     RDKit          3D
Dibenzyl ether
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.5591   -1.6444    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.2797    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.4076    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.1315    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.0910    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.4024    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    1.2998    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.6357   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.7290   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -1.2962   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.5270   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    0.8380   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.4012   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.2185   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -1.1080   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -2.3261    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.7185    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.1090    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.7460    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.7822   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.9624   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.9211    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.3312   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -2.3737   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.9773   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919    1.4723   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    2.4883   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.2086   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -1.3345   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv1652305271900092D          

 15 16  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032078

> <DATABASE_NAME>
hmdb

> <SMILES>
C(OCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2

> <INCHI_KEY>
MHDVGSVTJDSBDK-UHFFFAOYSA-N

> <FORMULA>
C14H14O

> <MOLECULAR_WEIGHT>
198.2604

> <EXACT_MASS>
198.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.887106574994124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(benzyloxy)methyl]benzene

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.573495669666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185735175515223

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
62.23770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzyl ether

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032078
     RDKit          3D
Dibenzyl ether
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.5591   -1.6444    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.2797    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.4076    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.1315    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.0910    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.4024    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    1.2998    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.6357   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.7290   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -1.2962   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.5270   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    0.8380   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.4012   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.2185   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -1.1080   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -2.3261    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.7185    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.1090    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.7460    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.7822   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.9624   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.9211    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.3312   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -2.3737   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.9773   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919    1.4723   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    2.4883   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.2086   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -1.3345   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   13   15                                                       
CONECT   12   14   15                                                       
CONECT   13    7    8   11                                                  
CONECT   14    9   10   12                                                  
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0032078
HETATM    1  C1  UNL     1       4.559  -1.644   0.348  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.917  -1.280   1.502  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.861  -0.408   1.520  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.421   0.131   0.312  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.267   1.091   0.284  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.073   0.402   0.129  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.966   1.300   0.106  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.291   0.636  -0.058  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.431  -0.729  -0.175  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.693  -1.296  -0.326  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.839  -0.527  -0.366  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.695   0.838  -0.248  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.436   1.401  -0.097  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.048  -0.218  -0.861  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.119  -1.108  -0.841  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.386  -2.326   0.326  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.283  -1.718   2.442  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.347  -0.109   2.402  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.271   1.746   1.179  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.450   1.782  -0.586  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.852   1.962  -0.798  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.026   1.921   1.022  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.551  -1.331  -0.146  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.737  -2.374  -0.413  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.819  -0.977  -0.484  1.00  0.00           H  
HETATM   26  H11 UNL     1      -5.592   1.472  -0.277  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.329   2.488  -0.005  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.695   0.209  -1.795  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.560  -1.334  -1.804  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    4   18
CONECT    4    5   14
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8   21   22
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
CONECT   14   15   15   28
CONECT   15   29
END

HMDB0032078
     RDKit          3D
Dibenzyl ether
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.5591   -1.6444    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -1.2797    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.4076    1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.1315    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.0910    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    0.4024    0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    1.2998    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    0.6357   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -0.7290   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -1.2962   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -0.5270   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952    0.8380   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    1.4012   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.2185   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   -1.1080   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -2.3261    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.7185    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -0.1090    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    1.7460    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.7822   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.9624   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.9211    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.3312   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367   -2.3737   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -0.9773   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919    1.4723   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    2.4883   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.2086   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602   -1.3345   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 14  1  0
 14 15  2  0
 15  1  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(Benzyloxy)methyl]benzene	ChEBI
1-Benzyloxymethylbenzene(benzyl ether)	ChEMBL, HMDB
1,1'-[Oxybis(methylene)]bisbenzene, 9ci	HMDB
Benzyl ether, 8ci	HMDB
Benzyl oxide	HMDB
Dibenzylether	HMDB
FEMA 2371	HMDB
Phenylmethoxy-methyl-benzene	HMDB

Chemical Formula

C₁₄H₁₄O

Average Molecular Weight

198.2604

Monoisotopic Molecular Weight

198.10446507

IUPAC Name

[(benzyloxy)methyl]benzene

Traditional Name

dibenzyl ether

CAS Registry Number

103-50-4

SMILES

C(OCC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

MHDVGSVTJDSBDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzylethers

Direct Parent

Benzylethers

Alternative Parents

Substituents

Benzylether
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzyl ether (CHEBI:87411 )

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	3 - 4 °C	Not Available
Boiling Point	295.00 to 298.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.04 mg/mL at 35 °C	Not Available
LogP	3.31	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0065 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.24 m³·mol⁻¹	ChemAxon
Polarizability	22.89 Å³	ChemAxon
Number of Rings	2	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]+	143.796	31661259
DarkChem	[M-H]-	143.645	31661259
DeepCCS	[M+H]+	141.312	30932474
DeepCCS	[M-H]-	138.917	30932474
DeepCCS	[M-2H]-	173.726	30932474
DeepCCS	[M+Na]+	148.245	30932474
AllCCS	[M+H]+	144.7	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.7	32859911
AllCCS	[M+Na]+	149.8	32859911
AllCCS	[M-H]-	149.4	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	149.5	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.	8.42 minutes	32390414
Predicted by Siyang on May 30, 2022	18.1263 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.58 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2691.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	643.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	245.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	392.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	370.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	787.5 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	789.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	136.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1662.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	618.3 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	1584.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	520.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	497.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	521.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	479.7 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	23.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibenzyl ether	C(OCC1=CC=CC=C1)C1=CC=CC=C1	2362.9	Standard polar	33892256
Dibenzyl ether	C(OCC1=CC=CC=C1)C1=CC=CC=C1	1658.6	Standard non polar	33892256
Dibenzyl ether	C(OCC1=CC=CC=C1)C1=CC=CC=C1	1651.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0006-9000000000-5ea065fac34ad8205a2c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0006-9000000000-4b998879e7110e3fac50	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0006-9000000000-a69586bedc358d6dc26c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0f96-9000000000-7849b51aa36a013236eb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0006-9000000000-5ea065fac34ad8205a2c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0006-9000000000-4b998879e7110e3fac50	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0006-9000000000-a69586bedc358d6dc26c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized)	splash10-0f96-9000000000-7849b51aa36a013236eb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-e1a1c9a21b280928259c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-607d61fe3529d63b1314	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Positive-QTOF	splash10-0002-4900000000-96ed151c369f8ab891e0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Positive-QTOF	splash10-0007-9600000000-1524aa5e9db457c0b8eb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Positive-QTOF	splash10-0006-9000000000-b2a9da47188fb808f12f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Negative-QTOF	splash10-0002-0900000000-781796c125e43286a825	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Negative-QTOF	splash10-0002-3900000000-f79a2ee1beaa9338adc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Negative-QTOF	splash10-004i-9300000000-cf1367a99e8d4e2077cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Positive-QTOF	splash10-0006-9300000000-eb1fed92b6d3cd6337ad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Positive-QTOF	splash10-0006-9000000000-1b00991fd9bbe0e8094a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Positive-QTOF	splash10-0006-9000000000-99d69bcc2159ade68118	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Negative-QTOF	splash10-0002-2900000000-b42e9f7ef9d707194a92	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Negative-QTOF	splash10-0006-9000000000-5671d4c535a6553aaf0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Negative-QTOF	splash10-0006-9100000000-b365ccacd77c6494c1dc	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

FDB008793

KNApSAcK ID

C00029830

Chemspider ID

21105876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzyl

METLIN ID

Not Available

PubChem Compound

7657

PDB ID

Not Available

ChEBI ID

87411

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1012651

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Becker K, Jahrling N, Saghafi S, Weiler R, Dodt HU: Chemical clearing and dehydration of GFP expressing mouse brains. PLoS One. 2012;7(3):e33916. doi: 10.1371/journal.pone.0033916. Epub 2012 Mar 30. [PubMed:22479475 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dibenzyl ether (HMDB0032078)

MOL for HMDB0032078 (Dibenzyl ether)

3D MOL for HMDB0032078 (Dibenzyl ether)

3D SDF for HMDB0032078 (Dibenzyl ether)

3D-SDF for HMDB0032078 (Dibenzyl ether)

PDB for HMDB0032078 (Dibenzyl ether)

3D PDB for HMDB0032078 (Dibenzyl ether)

SMILES for HMDB0032078 (Dibenzyl ether)

INCHI for HMDB0032078 (Dibenzyl ether)

Structure for HMDB0032078 (Dibenzyl ether)

3D Structure for HMDB0032078 (Dibenzyl ether)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra