Showing Compound 2-Ethyl-4-(2-furanyl)-2-propenal (FDB017692)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:15 UTC

Update date

2023-11-20 06:03:52 UTC

Primary ID

FDB017692

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Ethyl-4-(2-furanyl)-2-propenal

Description

2-Ethyl-4-(2-furanyl)-2-propenal 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-Ethyl-4-(2-furanyl)-2-propenal is a cinnamon, leather, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethyl-4-(2-furanyl)-2-propenal.

CAS Number

770-27-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(2-Furanylmethylene)-butanal	HMDB
2-(2-Furanylmethylene)butanal	HMDB
2-Ethyl-3-(2-furyl)acrylaldehyde	HMDB
2-Ethyl-3-furyl-2-propenal	HMDB
2-Ethyl-3-furylacrolein	HMDB
2-Furanacrolein, alpha-ethyl-	biospider
2-Furfurylidene butyraldehyde	HMDB
2-Furfurylidenebutyraldehyde	HMDB
2-Furfurylidinebutyraldehyde	HMDB
3-Furyl-2-ethyl-2-propenal	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.28 g/L	ALOGPS
logP	2.05	ALOGPS
logP	1.88	ChemAxon
logS	-2.1	ALOGPS
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	3	ChemAxon
Refractivity	43.48 m³·mol⁻¹	ChemAxon
Polarizability	15.99 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

C9H10O2

IUPAC name

(2E)-2-(furan-2-ylmethylidene)butanal

InChI Identifier

InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+

InChI Key

UCPFCQBLYDXPTR-SOFGYWHQSA-N

Isomeric SMILES

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

Average Molecular Weight

150.1745

Monoisotopic Molecular Weight

150.068079564

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
Enal
Alpha,beta-unsaturated aldehyde
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

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	Bp 240°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 71.98%; H 6.71%; O 21.31%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Ethyl-4-(2-furanyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00e9-5900000000-cd8369f8e3a91334d35e	Spectrum
Predicted GC-MS	2-Ethyl-4-(2-furanyl)-2-propenal, 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-d0326ac3c490132a74e6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-7900000000-c826398169c91c18b361	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9100000000-83e205f11704b2ee81af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-2e462b032790ca465225	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-e63131658994a57ff4b8	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9400000000-f6b03158492f717e6f7c	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-3900000000-0cb34a2f60e323c278f6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-9200000000-1d10b96a67e75910af21	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uyl-9100000000-b445a929b1313aab3ca0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-bb966aa7599fa9c722fc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9600000000-a5e7588b3fdc52d063e6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9200000000-6d383816de16a27f67be	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4940518

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6435826

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38355

CRC / DFC (Dictionary of Food Compounds) ID

KZB35-P:KZB35-P

EAFUS ID

1421

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

rw1021941

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