Showing Compound Benzyl ethyl ether (FDB003369)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:46 UTC

Update date

2019-11-26 02:59:04 UTC

Primary ID

FDB003369

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzyl ethyl ether

Description

Benzyl ethyl 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). Benzyl ethyl ether is a fruity, pineapple, and powerful tasting compound. Benzyl ethyl ether has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make benzyl ethyl ether a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl ethyl ether.

CAS Number

539-30-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(Ethoxymethyl)-benzene	HMDB
(Ethoxymethyl)benzene	HMDB
(ethoxymethyl)benzene	biospider
(Ethoxymethyl)benzene, 9ci	HMDB
(Ethoxymethyl)benzene, 9CI	db_source
Benzene, (ethoxymethyl)-	biospider
Benzyl ethyl oxide	HMDB
Ether, benzyl ethyl	HMDB
Ether, benzyl ethyl (8ci)	HMDB
Ether, benzyl ethyl (8CI)	biospider

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.21	ChemAxon
logS	-2.6	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	3	ChemAxon
Refractivity	42.37 m³·mol⁻¹	ChemAxon
Polarizability	16.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H12O

IUPAC name

(ethoxymethyl)benzene

InChI Identifier

InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

AXPZDYVDTMMLNB-UHFFFAOYSA-N

Isomeric SMILES

CCOCC1=CC=CC=C1

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Theobroma cacao

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp18 78°	DFC
Charge	Not Available
Density	d20 0.95	DFC
Experimental logP	2.16	SANGSTER (1993)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Benzyl ethyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-8b4140c12301419c1c80	Spectrum
GC-MS	Benzyl ethyl ether, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-8b4140c12301419c1c80	Spectrum
Predicted GC-MS	Benzyl ethyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-2987d79e9713706b090f	Spectrum
Predicted GC-MS	Benzyl ethyl 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	splash10-000i-4900000000-2dcd1ac18a23bc16a651	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9500000000-f3a153bb5473d148a658	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-40834f7a1014a46ed692	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-3bae85b308b7fd30a682	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-6900000000-0b91109f090201090f1d	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9100000000-dabd7bd41c58090fd913	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-47d2029de8830d06652e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-47d2029de8830d06652e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ffd11be648980dc82ace	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002o-9400000000-8ccbeb2e87ae9226cd82	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-f39da7e162591156c323	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-f8a374ff4eb3024041ba	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105860

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10873

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31312

CRC / DFC (Dictionary of Food Compounds) ID

CWL63-P:CWL63-P

EAFUS ID

319

Dr. Duke ID

Not Available

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

rw1011671

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powerful	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.