Showing Compound 1-Benzyloxy-1-(2-methoxyethoxy)ethane (FDB016130)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:15 UTC

Update date

2015-07-20 23:25:49 UTC

Primary ID

FDB016130

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Benzyloxy-1-(2-methoxyethoxy)ethane

Description

1-Benzyloxy-1-(2-methoxyethoxy)ethane 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. 1-Benzyloxy-1-(2-methoxyethoxy)ethane is a mild, sweet, and fruity tasting compound. Based on a literature review very few articles have been published on 1-Benzyloxy-1-(2-methoxyethoxy)ethane.

CAS Number

7492-39-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
5-iodo-Indirubin-3 -monoxime	HMDB
5-iodo-Indirubin-3'-monoxime	HMDB
Acetaldehyde benzyl b-methoxyethyl acetal	HMDB
Benzyl methoxyethyl acetal	HMDB
FEMA 2148	HMDB
5-Iodo-indirubin-3 -monoxime	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.59	ALOGPS
logP	2.09	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.36 m³·mol⁻¹	ChemAxon
Polarizability	24 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

Chemical Formula

C12H18O3

IUPAC name

{[1-(2-methoxyethoxy)ethoxy]methyl}benzene

InChI Identifier

InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

CNGTXGHYZBQUQS-UHFFFAOYSA-N

Isomeric SMILES

COCCOC(C)OCC1=CC=CC=C1

Average Molecular Weight

210.2695

Monoisotopic Molecular Weight

210.125594442

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
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 68.55%; H 8.63%; O 22.83%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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
Predicted GC-MS	1-Benzyloxy-1-(2-methoxyethoxy)ethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000g-9500000000-668bd56c3e48e7edd8d6	Spectrum
Predicted GC-MS	1-Benzyloxy-1-(2-methoxyethoxy)ethane, 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	splash10-01ox-9550000000-696d58ef21e1148e1a37	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-5389f35a10ad898b85e6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f6b628ddd3227dd835aa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4960000000-bc3c404d634d8929822a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-9820000000-9f3f2230ae6587dbde94	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-c669e3bba271612d296d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-7d5dd87f46ef40f39217	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-832316961802f9bcd1f3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-089373761153dce3ca74	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-9110000000-da9e58a14feacf01c346	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9000000000-8caf8dacba21f8b3f9ea	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-c78584e1735d58867864	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11248742

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

22235151

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37135

CRC / DFC (Dictionary of Food Compounds) ID

KOO05-U:KOO05-U

EAFUS ID

328

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

rw1011811

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