Showing Compound 3-Acetyl-2,5-dimethylfuran (FDB000718)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2015-07-20 21:33:32 UTC

Primary ID

FDB000718

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Acetyl-2,5-dimethylfuran

Description

3-Acetyl-2,5-dimethylfuran, also known as 2,5-dimethyl-3-acetylfuran or fema 3391, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Acetyl-2,5-dimethylfuran is a sweet, cocoa, and corn tasting compound. Based on a literature review a significant number of articles have been published on 3-Acetyl-2,5-dimethylfuran.

CAS Number

10599-70-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-(2,5-Dimethyl-3-furanyl)ethanone	ChEBI
1-(2,5-Dimethyl-3-furyl)ethan-1-one	ChEBI
1-(2,5-Dimethyl-3-furyl)ethanone	ChEBI
1-(2,5-Dimethylfuran-3-yl)ethan-1-one	ChEBI
2,5-Dimethyl-3-acetylfuran	ChEBI
2,5-Dimethyl-3-furyl methyl ketone	ChEBI
FEMA 3391	ChEBI
1-(2,5-Dimethyl-3-furanyl)-ethanone	HMDB
1-(2,5-Dimethyl-3-furanyl)ethanone, 9ci	HMDB
2,5-Dimethyl-3-furyl methyl ketone, 8ci	HMDB
3-Acetyl-2,5-dimethyl furan	HMDB
3-Acetyl-2-5-dimethylfuran	HMDB
Furan, 3-acetyl-2,5-dimethyl	HMDB
Ketone, 2,5-dimethyl-3-furyl methyl	HMDB
1-(2,5-Dimethyl-3-furanyl)ethanone, 9CI	db_source
2,5-Dimethyl-3-furyl methyl ketone, 8CI	db_source
Ethanone, 1-(2,5-dimethyl-3-furanyl)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	3.41 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.07	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	15.43	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.27 m³·mol⁻¹	ChemAxon
Polarizability	15.17 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

C8H10O2

IUPAC name

1-(2,5-dimethylfuran-3-yl)ethan-1-one

InChI Identifier

InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

InChI Key

KBSVBCHYXYXDAG-UHFFFAOYSA-N

Isomeric SMILES

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

Average Molecular Weight

138.1638

Monoisotopic Molecular Weight

138.068079564

Classification

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 69.55%; H 7.29%; O 23.16%	DFC
Melting Point	Not Available
Boiling Point	Bp0.25 62°	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	d254 1.03	DFC
Refractive Index	n20D 1.4850	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Acetyl-2,5-dimethylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dv-9800000000-d79afaac0a8ab9c54798	Spectrum
Predicted GC-MS	3-Acetyl-2,5-dimethylfuran, 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	splash10-000i-0900000000-d8278b868ab5c8686690	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pa-7900000000-c5c186e43d210de6a3d6	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0umj-9200000000-e012f72c38f1b1de7efb	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-e7d1d24f91b620e2895e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-5900000000-29d0ef7acd53eba48278	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-9100000000-7c54872df50ba6b44afb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-035d3c23946fd1c8b49b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002n-9300000000-881c8af16ebb285146c4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-17ea9c5b6217cee1134d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3900000000-21587f9a2a941f2d4122	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9100000000-09cef65230a031e53aa1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-77dc60b69ff8b2cc69fa	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55447

ChEMBL ID

CHEMBL1894194

KEGG Compound ID

Not Available

Pubchem Compound ID

61527

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29563

CRC / DFC (Dictionary of Food Compounds) ID

BFY33-T:BFY33-T

EAFUS ID

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

rw1027711

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.
musty	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.
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leather	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.