Showing Compound 2-(Methoxymethyl)furan (FDB012560)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:14 UTC

Update date

2019-11-26 03:07:05 UTC

Primary ID

FDB012560

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(Methoxymethyl)furan

Description

2-(Methoxymethyl)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-(Methoxymethyl)furan is a coffee and roasted tasting compound. 2-(Methoxymethyl)furan has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, nuts, and robusta coffees (Coffea canephora). This could make 2-(methoxymethyl)furan a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-(Methoxymethyl)furan.

CAS Number

13679-46-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(Methoxymethyl)-furan	HMDB
2-(Methoxymethyl)furan, 9ci	HMDB
2-(Methoxymethyl)furan, 9CI	db_source
2-Furfuryl methyl ether	HMDB
FEMA 3159	HMDB
Furan, 2-(methoxymethyl)-	biospider
Furfuryl methyl ether	HMDB
Methyl furfuryl ether	HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	15.1 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.91	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	30.02 m³·mol⁻¹	ChemAxon
Polarizability	11.9 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

C6H8O2

IUPAC name

2-(methoxymethyl)furan

InChI Identifier

InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3

InChI Key

GANSPRKOWQQXPE-UHFFFAOYSA-N

Isomeric SMILES

COCC1=CC=CO1

Average Molecular Weight

112.1265

Monoisotopic Molecular Weight

112.0524295

Classification

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Coffea

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

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Property	Value	Reference
Boiling Point	Bp 134-135°	DFC
Charge	Not Available
Density	d204 1.02	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.27%; H 7.19%; O 28.54%	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-(Methoxymethyl)furan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9100000000-a4e3b4ef378d4d144adc	Spectrum
Predicted GC-MS	2-(Methoxymethyl)furan, 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	splash10-03di-0900000000-75d9ce1e6a2af6a961ac	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3900000000-da21835515af802149b4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-44a57450dacc3823bed5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-de8b7b39beb140653f1f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-be21239a502e3576d1ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ugj-9000000000-f7359c12c3c391f7f182	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-9700000000-a3ae29e0f2ffce27c0bd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-4f982eb2066fe9bf837a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-9000000000-b58595efa6d1182d2daf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00m0-9000000000-d2ca72e3e5f31ece5217	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-817305795358b193bf91	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-29fcfd206d1caa228b5b	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55566

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61661

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34247

CRC / DFC (Dictionary of Food Compounds) ID

HHX61-X:HHX65-B

EAFUS ID

1425

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

rw1024351

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference