Showing Compound 2-Ethoxy-4-(methoxymethyl)phenol (FDB017691)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:15 UTC

Update date

2015-07-20 23:40:41 UTC

Primary ID

FDB017691

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethoxy-4-(methoxymethyl)phenol

Description

2-Ethoxy-4-(methoxymethyl)phenol belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). 2-Ethoxy-4-(methoxymethyl)phenol is a sweet, carnation, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-4-(methoxymethyl)phenol.

CAS Number

5595-79-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Ethoxy-4-(methoxymethyl)-phenol	HMDB
2-Ethoxy-4-(methoxymethyl)phenol, 9ci	HMDB
2-Ethoxy-4-(methoxymethyl)phenol, 9CI	db_source
Methyl diantilis	HMDB
Phenol, 2-ethoxy-4-(methoxymethyl)-	biospider

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.74	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.82 m³·mol⁻¹	ChemAxon
Polarizability	20.08 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

C10H14O3

IUPAC name

2-ethoxy-4-(methoxymethyl)phenol

InChI Identifier

InChI=1S/C10H14O3/c1-3-13-10-6-8(7-12-2)4-5-9(10)11/h4-6,11H,3,7H2,1-2H3

InChI Key

FNEWGEWRECZWQM-UHFFFAOYSA-N

Isomeric SMILES

CCOC1=C(O)C=CC(COC)=C1

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

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
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ether
Dialkyl ether
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

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp3 112-115°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 65.92%; H 7.74%; O 26.34%	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
Predicted GC-MS	2-Ethoxy-4-(methoxymethyl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uk9-1900000000-335d33ed1033cecf6c5d	Spectrum
Predicted GC-MS	2-Ethoxy-4-(methoxymethyl)phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-024s-3590000000-80e582c6ebc4d8a624e1	Spectrum
Predicted GC-MS	2-Ethoxy-4-(methoxymethyl)phenol, 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	splash10-001i-0900000000-f6a49a2ff480965a6177	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0900000000-9f18975b2c03531eaf4e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abi-3900000000-cb26a308b022b747ffd6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-84ed474b3f80d75b97f1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-1900000000-18404d8f2d4cdcb5e0ca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pia-4900000000-4047727f36dd56048cc3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kmi-0900000000-f39b07e6403ea338ca8f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-9d704c354a95cdc1a05d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9700000000-cc51de308b8e3468446c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-0900000000-72e79bb5f30b502a2d1c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-5afc10ff400a23dfef86	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-3900000000-92a01fab840f7964c04a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4955670

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6453284

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38354

CRC / DFC (Dictionary of Food Compounds) ID

DSQ58-Z:KYZ11-O

EAFUS ID

Not Available

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

rw1009761

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

No data available in table

Showing 0 to 0 of 0 entries

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