AFCDB: 2-Ethylfuran (FDB020370)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:59 UTC

Update date

2019-11-26 03:18:50 UTC

Primary ID

FDB020370

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethylfuran

Description

2-Ethylfuran, also known as alpha-ethylfuran or 2-ethyloxole, 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-Ethylfuran is a sweet, burnt, and earthy tasting compound. 2-Ethylfuran is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). 2-Ethylfuran has also been detected, but not quantified in, several different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), nuts, sweet bays (Laurus nobilis), spearmints (Mentha spicata), and garden tomatoes (Solanum lycopersicum). This could make 2-ethylfuran a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Ethylfuran.

CAS Number

3208-16-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.78 g/L	ALOGPS
logP	2.5	ALOGPS
logP	1.84	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.25 m³·mol⁻¹	ChemAxon
Polarizability	10.79 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

C6H8O

IUPAC name

2-ethylfuran

InChI Identifier

InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

InChI Key

HLPIHRDZBHXTFJ-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC=CO1

Average Molecular Weight

96.1271

Monoisotopic Molecular Weight

96.057514878

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
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

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.97%; H 8.39%; O 16.64%	DFC
Melting Point	Not Available
Boiling Point	Bp 95° (91.5-92°)	DFC
Experimental Water Solubility	Not Available
Experimental logP	2.40	HANSCH,C ET AL. (1995)
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-Ethylfuran, non-derivatized, GC-MS Spectrum	splash10-0f8a-9000000000-0a498e756a2b6c66fee6	Spectrum
GC-MS	2-Ethylfuran, non-derivatized, GC-MS Spectrum	splash10-0f8a-9000000000-0a498e756a2b6c66fee6	Spectrum
Predicted GC-MS	2-Ethylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000t-9000000000-7730c5958d82c5300795	Spectrum
Predicted GC-MS	2-Ethylfuran, 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	splash10-0002-9000000000-d07a54d0433e728e257a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-12ac97ecc566134c4ab8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9000000000-88237e500904773d8584	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-285556247aa4ca18a735	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-5762e9b9d36a488b9df2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02ti-9000000000-cc81d01623b22852c02b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-4df8a222cabd6d96e35d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-b040b7471053137520a1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uxv-9000000000-acf24b52b725ca743a05	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0170-9000000000-22652c32a7a14cc3989d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0frb-9000000000-84b10dceb6e583a24539	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7c-9000000000-eafbd0af02d028a93a98	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17522

ChEMBL ID

CHEMBL2269084

KEGG Compound ID

Not Available

Pubchem Compound ID

18554

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40587

CRC / DFC (Dictionary of Food Compounds) ID

MRG00-S:MRG00-S

EAFUS ID

1203

Dr. Duke ID

2-ETHYL-FURAN

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

rw1022621

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

2-Ethylfuran (FDB020370)

Structure for FDB020370 (2-Ethylfuran)