Showing Compound Dihydro-2-methyl-3(2H)-furanone (FDB003197)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:41 UTC

Update date

2018-05-28 23:11:02 UTC

Primary ID

FDB003197

Secondary Accession Numbers

FDB016567

Chemical Information

FooDB Name

Dihydro-2-methyl-3(2H)-furanone

Description

2-Methyltetrahydrofuran-3-one belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. 2-Methyltetrahydrofuran-3-one is a sweet, bread, and buttery tasting compound. Based on a literature review very few articles have been published on 2-Methyltetrahydrofuran-3-one.

CAS Number

3188-00-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
FEMA 3373	HMDB
tetrahydro-2-Methyl-3-furanone	HMDB
Coffee furanone	HMDB
Dihydro-2-methyl-3(2H)-furanone	HMDB
2-Methyl-2H-furan-3-one	HMDB
2-Methyl-3-ketotetrahydrofuran	HMDB
2-Methyl-3-oxotetrahydrofuran	HMDB
2-Methyldihydrofuran-3(2H)-one	HMDB
2-Methyldihydrofuran-3-one	HMDB
2-Methyloxolan-3-one	HMDB
2-Methyltetrahydrofuran-3-ketone	HMDB
Dihydro-2-methyl-3-furanone	HMDB
Tetrahydro-2-methyl-3-furanone	db_source

Predicted Properties

Property	Value	Source
Water Solubility	285 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	0.44	ChemAxon
logS	0.45	ALOGPS
pKa (Strongest Acidic)	17.14	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.28 m³·mol⁻¹	ChemAxon
Polarizability	10.22 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

C5H8O2

IUPAC name

2-methyloxolan-3-one

InChI Identifier

InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

InChI Key

FCWYQRVIQDNGBI-UHFFFAOYSA-N

Isomeric SMILES

CC1OCCC1=O

Average Molecular Weight

100.1158

Monoisotopic Molecular Weight

100.0524295

Classification

Description

Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Furanones

Alternative Parents

Substituents

3-furanone
Tetrahydrofuran
Cyclic ketone
Ketone
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 59.98%; H 8.05%; O 31.96%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Dihydro-2-methyl-3(2H)-furanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-e3f8793e49d60fd01706	Spectrum
Predicted GC-MS	Dihydro-2-methyl-3(2H)-furanone, 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	splash10-0udi-1900000000-292e7d61f2837f8a2bdb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-4900000000-edfea591ca0bfab8dc64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9000000000-068b28f9e446c64e3b11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-9dafb9e0683d4e36c353	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-5c82778d6e8d3cd09ce1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gb9-9000000000-4516d0e13d4cac50eae8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-6b7b6e2d789a127b33b2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9000000000-602d2c535477cf76300c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-40b5b0507d39ed00397d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kai-9300000000-b2550620d1a80612d33d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-92cd62df0927dfd89bf6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-9000000000-80f39eb55338a8d2bcb0	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CST72-D:CST72-D

EAFUS ID

2499

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

rw1036001

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