Showing Compound 4-(Ethoxymethyl)-2-methoxyphenol (FDB016757)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:38 UTC

Update date

2015-07-20 23:32:19 UTC

Primary ID

FDB016757

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-(Ethoxymethyl)-2-methoxyphenol

Description

4-(Ethoxymethyl)-2-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-(Ethoxymethyl)-2-methoxyphenol is a sweet, alcoholic, and chocolate tasting compound. Based on a literature review very few articles have been published on 4-(Ethoxymethyl)-2-methoxyphenol.

CAS Number

13184-86-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-(Ethoxymethyl)-2-methoxy-phenol	HMDB
4-(Ethoxymethyl)-2-methoxyphenol, 9ci	HMDB
alpha-Ethoxy-2-methoxy-P-cresol	HMDB
Ethyl 4-hydroxy-3-methoxybenzyl ether	HMDB
Ethyl vanillyl ether	HMDB
Vanillyl ethyl ether	HMDB
4-(Ethoxymethyl)-2-methoxyphenol, 9CI	db_source
P-Cresol, alpha-ethoxy-2-methoxy-	biospider
Phenol, 4-(ethoxymethyl)-2-methoxy-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.82 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.74	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.91	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	19.99 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

4-(ethoxymethyl)-2-methoxyphenol

InChI Identifier

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

InChI Key

KOCVACNWDMSLBM-UHFFFAOYSA-N

Isomeric SMILES

CCOCC1=CC(OC)=C(O)C=C1

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

Classification

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Benzylether
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
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

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 65.92%; H 7.74%; O 26.34%	DFC
Melting Point	Not Available
Boiling Point	Bp4 124-125°	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	n20D 1.5297	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-(Ethoxymethyl)-2-methoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-3900000000-4784f55720ede63b3411	Spectrum
Predicted GC-MS	4-(Ethoxymethyl)-2-methoxyphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3290000000-bf1843453e43d9b51f86	Spectrum
Predicted GC-MS	4-(Ethoxymethyl)-2-methoxyphenol, 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-b4055e3977c2cb185f0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0900000000-c680087523765fb0bad6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-3900000000-7dd56fce7bb4976727ef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-01a66449975e1ac056e5	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-3ceb30919906e825fe32	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-8900000000-11aa7526b6f9c9a8b5fa	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001m-9800000000-f946c25575b2e3cfbb1b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0076-6900000000-2e193bffc987587a1945	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-a2888f25c929ab69295a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-ded6073dbfcf23e1b55b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-1900000000-41c872176f4d73a74058	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-4900000000-8f497f6efc840a7b8d98	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55496

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61586

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37641

CRC / DFC (Dictionary of Food Compounds) ID

DSQ58-Z:KTB95-R

EAFUS ID

3838

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

rw1434631

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
alcoholic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum	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.
chocolate	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy	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.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutmeg	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.