Showing Compound 1-(2-Furanyl)-2-propanone (FDB010900)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:21 UTC

Update date

2019-11-26 03:04:15 UTC

Primary ID

FDB010900

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-(2-Furanyl)-2-propanone

Description

1-(2-Furanyl)-2-propanone 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. 1-(2-Furanyl)-2-propanone exists in all eukaryotes, ranging from yeast to plants to humans. 1-(2-Furanyl)-2-propanone is a radish and spicy tasting compound. 1-(2-Furanyl)-2-propanone has been detected, but not quantified in, several different foods, such as green onion, coffee and coffee products, onion-family vegetables, robusta coffees (Coffea canephora), and red onion. This could make 1-(2-furanyl)-2-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Furanyl)-2-propanone.

CAS Number

6975-60-6

Structure

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

Synonyms

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Synonym	Source
(2-Furyl)-2-propanone	HMDB
(Furyl-2)-1-propanone-2	HMDB
1-(2-Furyl)-2-propanone	HMDB
1-(2-Furyl)propan-2-one	HMDB
1-(2-furyl)propan-2-one	biospider
2-Acetonylfuran	HMDB
2-Furfuryl methyl ketone	HMDB
2-Furylacetone	HMDB
2-Propanone, 1-(2-furanyl)-	biospider
2-Propanone, 1-(2-furyl)-	biospider

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	13.1 g/L	ALOGPS
logP	0.82	ALOGPS
logP	1	ChemAxon
logS	-0.98	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-2.9	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	2	ChemAxon
Refractivity	33.31 m³·mol⁻¹	ChemAxon
Polarizability	12.74 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

C7H8O2

IUPAC name

1-(furan-2-yl)propan-2-one

InChI Identifier

InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChI Key

IQOJTGSBENZIOL-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)CC1=CC=CO1

Average Molecular Weight

124.1372

Monoisotopic Molecular Weight

124.0524295

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
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 60-65°	DFC
Charge	Not Available
Density	d20 1.1	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 67.73%; H 6.50%; O 25.78%	DFC
Melting Point	Mp 29°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-(2-Furanyl)-2-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9100000000-ceb7b7421c605c16d2a8	Spectrum
Predicted GC-MS	1-(2-Furanyl)-2-propanone, 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	splash10-056r-0900000000-52c222e5d354b74ef1cc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-3900000000-3997a46cb4a0269bccb6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9400000000-6603585eba1512c852cc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-5c4ee94ad48cc7d3534a	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-1ff728277099e695534c	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-ce4a80cb39b521bcb580	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9100000000-79013a44d0585ae99b02	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-258228567439736a8764	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-9000000000-a1e16e3a8ef227739433	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-c21ea2bfb44fa3458da8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-9300000000-70400344fba52ed9116e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0016-9000000000-12be520006540ab5214c	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

198955

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

228583

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32917

CRC / DFC (Dictionary of Food Compounds) ID

FTR43-Z:FTR43-Z

EAFUS ID

3173

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

rw1024541

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