Showing Compound (2-Methoxyethyl)benzene (FDB010564)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:11 UTC

Update date

2018-05-28 22:23:51 UTC

Primary ID

FDB010564

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(2-Methoxyethyl)benzene

Description

(2-Methoxyethyl)benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene (2-Methoxyethyl)benzene is a chrysanthemum, floral, and green tasting compound. Based on a literature review a significant number of articles have been published on (2-Methoxyethyl)benzene.

CAS Number

3558-60-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(2-Methoxyethyl)-benzene	HMDB
(2-Methoxyethyl)benzene, 9ci	HMDB
1-Methoxy-2-phenylethane	HMDB
2-Methoxy-ethyl-benzene	HMDB
2-Phenethyl methyl ether	HMDB
2-Phenylethyl methyl ether	HMDB
beta-Phenylethyl methyl ether	HMDB
Ether, methyl phenethyl	HMDB
FEMA 3198	HMDB
Kedwa ether	HMDB
Kewda ether	HMDB
Methyl 2-phenethyl ether	HMDB
Methyl phenethyl ether	HMDB
Methyl phenethyl oxide	HMDB
Methyl phenyl ethyl ether	HMDB
Methyl phenylethyl ether	HMDB
Phenethyl methyl ether	HMDB
Phenylethyl methyl ether	HMDB
(2-Methoxyethyl)benzene, 9CI	db_source
β-phenylethyl methyl ether	biospider
2-methoxy-ethyl-benzene	biospider
Benzene, (2-methoxyethyl)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.14	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.1	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	42.38 m³·mol⁻¹	ChemAxon
Polarizability	15.99 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

(2-methoxyethyl)benzene

InChI Identifier

InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChI Key

CQLYXIUHVFRXLT-UHFFFAOYSA-N

Isomeric SMILES

COCCC1=CC=CC=C1

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Not Available
Boiling Point	Bp25 100-105°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	(2-Methoxyethyl)benzene, non-derivatized, GC-MS Spectrum	splash10-0002-9200000000-f99e8bfe8490bea5575b	Spectrum
GC-MS	(2-Methoxyethyl)benzene, non-derivatized, GC-MS Spectrum	splash10-0002-9200000000-f99e8bfe8490bea5575b	Spectrum
Predicted GC-MS	(2-Methoxyethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0005-9300000000-9192809fa0c747de3c03	Spectrum
Predicted GC-MS	(2-Methoxyethyl)benzene, 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-0900000000-fd116d0cc8e901806e44	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1900000000-496a5b441c7e5fae80c4	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9500000000-8843d5a219e995b20cab	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-9526f50c2bcfe8cbde73	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-8648602419c79c6175d6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kei-9500000000-14cc19d48eeed084b4fe	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9300000000-720f7a9a7b6f559c2800	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-432eb0ead2e5aea3e554	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ea8c2b83649cee7efdfd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-7900000000-7c22755a9dab15037f3a	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5900000000-6759c5dfa0945e50f42a	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-6f70caa5c0551b25db88	Spectrum

NMR

Not Available

External Links

ChemSpider ID

18022

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

19089

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32621

CRC / DFC (Dictionary of Food Compounds) ID

HDT74-H:FDH41-R

EAFUS ID

2457

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

rw1026251

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

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
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chrysanthemum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic	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.