Showing Compound 2-Methylfuran (FDB012718)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:19 UTC

Update date

2019-11-26 03:07:27 UTC

Primary ID

FDB012718

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylfuran

Description

2-Methylfuran, also known as alpha-methylfuran or 2-MF, 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-Methylfuran is an acetone, chocolate, and ethereal tasting compound. 2-Methylfuran is found, on average, in the highest concentration within milk (cow). 2-Methylfuran has also been detected, but not quantified in, several different foods, such as blackberries (Rubus), cauliflowers (Brassica oleracea var. botrytis), evergreen blackberries (Rubus laciniatus), and tamarinds (Tamarindus indica). This could make 2-methylfuran a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methylfuran.

CAS Number

534-22-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl furan	ChEBI
2-Methyl-furan	ChEBI
2-METHYL-FURAN	biospider
2-Methylfuran (acd/name 4.0)	HMDB
2-Methylfuran [UN2301] [Flammable liquid]	biospider
2-Methylfurane	ChEBI
2-methylfurane	biospider
2-MF	ChEBI
5-Methylfuran	ChEBI
a-Methylfuran	Generator

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	12.6 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.31	ChemAxon
logS	-0.81	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	0	ChemAxon
Refractivity	23.72 m³·mol⁻¹	ChemAxon
Polarizability	8.85 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

C5H6O

IUPAC name

2-methylfuran

InChI Identifier

InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3

InChI Key

VQKFNUFAXTZWDK-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC=CO1

Average Molecular Weight

82.1005

Monoisotopic Molecular Weight

82.041864814

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

Biological location:

Biofluid and excreta:

Source:

Biological:

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 63-63.5°	DFC
Charge	Not Available
Density	d204 0.83	DFC
Experimental logP	1.85	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	3 mg/mL at 20 oC	EPA
Isoelectric point	Not Available
Mass Composition	C 73.15%; H 7.37%; O 19.49%	DFC
Melting Point	-87.5 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylfuran, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-abac5336c8c6be8ba777	Spectrum
GC-MS	2-Methylfuran, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-f49da105df0c68de31e5	Spectrum
GC-MS	2-Methylfuran, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-733dc14912326031365c	Spectrum
GC-MS	2-Methylfuran, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-abac5336c8c6be8ba777	Spectrum
GC-MS	2-Methylfuran, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-f49da105df0c68de31e5	Spectrum
GC-MS	2-Methylfuran, non-derivatized, GC-MS Spectrum	splash10-0f89-9000000000-733dc14912326031365c	Spectrum
Predicted GC-MS	2-Methylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-8debf1d285b88c765446	Spectrum
Predicted GC-MS	2-Methylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methylfuran, 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-9000000000-2130b4b81ed24ce436f2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-6edc6558fb0eea1febce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-48a70d189cd6044ce1e3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-54da518246c208a3deb8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-10be356fd0c32fb0ef35	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-9000000000-473a74bb9bb56b2a0325	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f80-9000000000-c3c7cf968a8ec03d77c0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9000000000-a4f9af606b114e9ab84e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-9000000000-71a9e2ab4da4c4ca41b9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-c4287999ffb8547d575d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-9000000000-e8064dfa1e15d027138a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-ccca552ee402fec7b9a4	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10340

ChEMBL ID

CHEMBL1445555

KEGG Compound ID

Not Available

Pubchem Compound ID

10797

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13749

CRC / DFC (Dictionary of Food Compounds) ID

HKB64-P:HKB64-P

EAFUS ID

2325

Dr. Duke ID

METHYL-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

rw1023171

SuperScent ID

Not Available

Wikipedia ID

2-Methylfuran

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