Showing Compound Dibenzyl ether (FDB008793)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:15 UTC

Update date

2025-11-18 23:13:49 UTC

Primary ID

FDB008793

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dibenzyl ether

Description

Dibenzyl ether 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 (Anethum graveolens). This could make dibenzyl ether a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dibenzyl ether.

CAS Number

103-50-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	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
1,1'-[Oxybis(methylene)]bisbenzene, 9CI	db_source
Benzyl ether, 8CI	db_source

Predicted 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

Chemical Formula

C14H14O

IUPAC name

[(benzyloxy)methyl]benzene

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

Isomeric SMILES

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

Average Molecular Weight

198.2604

Monoisotopic Molecular Weight

198.10446507

Classification

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

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 84.81%; H 7.12%; O 8.07%	DFC
Melting Point	Mp 3-4°	DFC
Boiling Point	Bp22 182-183°	DFC
Experimental Water Solubility	0.04 mg/mL at 35 oC	RIDDICK,JA et al. (1986)
Experimental logP	3.31	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d20 1.04	DFC
Refractive Index	n20D 1.5610	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-607d61fe3529d63b1314	2015-03-01	View Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5ea065fac34ad8205a2c	Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4b998879e7110e3fac50	Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a69586bedc358d6dc26c	Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0f96-9000000000-7849b51aa36a013236eb	Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5ea065fac34ad8205a2c	Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-4b998879e7110e3fac50	Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a69586bedc358d6dc26c	Spectrum
GC-MS	Dibenzyl ether, non-derivatized, GC-MS Spectrum	splash10-0f96-9000000000-7849b51aa36a013236eb	Spectrum
Predicted GC-MS	Dibenzyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-e1a1c9a21b280928259c	Spectrum
Predicted GC-MS	Dibenzyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

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

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

21105876

ChEMBL ID

CHEMBL152299

KEGG Compound ID

Not Available

Pubchem Compound ID

7657

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32078

CRC / DFC (Dictionary of Food Compounds) ID

DXQ56-G:DXQ56-G

EAFUS ID

878

Dr. Duke ID

BENZYL-ETHER

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1012651

SuperScent ID

7657

Wikipedia ID

Benzyl

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
chocolate	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
almond	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
plastic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.