Showing Compound 4-(2-Furanyl)-3-buten-2-one (FDB011129)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:29 UTC

Update date

2019-11-26 03:04:36 UTC

Primary ID

FDB011129

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-(2-Furanyl)-3-buten-2-one

Description

4-(2-Furanyl)-3-buten-2-one 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. 4-(2-Furanyl)-3-buten-2-one is a sweet, balsam, and cinnamon tasting compound. 4-(2-Furanyl)-3-buten-2-one has been detected, but not quantified in, several different foods, such as alcoholic beverages, arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4-(2-furanyl)-3-buten-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(2-Furanyl)-3-buten-2-one.

CAS Number

623-15-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(3E)-4-(2-Furyl)-3-buten-2-one	HMDB
1-(2-Furyl)but-2-en-3-one	HMDB
2-(3-Oxobutenyl)furan	HMDB
2-Furalacetone	HMDB
2-Furfurylideneacetone	HMDB
2-Furfurylideneacetone polymer	HMDB
3-Buten-2-one, 4-(2-furanyl)-	biospider
3-Buten-2-one, 4-(2-furanyl)-, homopolymer	HMDB
3-Buten-2-one, 4-(2-furanyl)-, polymers	HMDB
3-Buten-2-one, 4-(2-furyl)-	biospider

Showing 1 to 10 of 41 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.07 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.53	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	19.61	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	2	ChemAxon
Refractivity	39 m³·mol⁻¹	ChemAxon
Polarizability	14.17 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

C8H8O2

IUPAC name

(3Z)-4-(furan-2-yl)but-3-en-2-one

InChI Identifier

InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4-

InChI Key

GBKGJMYPQZODMI-PLNGDYQASA-N

Isomeric SMILES

CC(=O)\C=C/C1=CC=CO1

Average Molecular Weight

136.1479

Monoisotopic Molecular Weight

136.0524295

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
Alpha,beta-unsaturated ketone
Furan
Enone
Acryloyl-group
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

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

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	1.35	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 70.58%; H 5.92%; O 23.50%	DFC
Melting Point	39.5 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-(2-Furanyl)-3-buten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9300000000-582fa970f302ae872c23	Spectrum
Predicted GC-MS	4-(2-Furanyl)-3-buten-2-one, 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	splash10-00kr-1900000000-0b12cf860869ad68f576	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-1900000000-c0377339c39debc4e28f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr7-9000000000-ff851fe15df002beab1b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-68bb0e7c93352b3d6402	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-4900000000-2e7fef7a7bc6f2bd136f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-9300000000-8d2aaf0806fb4c18f27e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-2900000000-561b01f8e1cd17fc3968	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9800000000-2871fa9e0b10cf79d47b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-98e31e2e1ae2159d6c46	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-4c9ff84c08bf3c3edb35	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9100000000-199bc116e7815041140b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014m-9000000000-faae8a64dc5979b97dd6	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

1266398

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

1549522

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33128

CRC / DFC (Dictionary of Food Compounds) ID

FZR43-P:FZR43-P

EAFUS ID

1438

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

rw1024531

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
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon	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.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.