Showing Compound Fur-2-aldehyde (FDB004219)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:08 UTC

Update date

2020-09-17 15:35:10 UTC

Primary ID

FDB004219

Secondary Accession Numbers

FDB010897

Chemical Information

FooDB Name

Fur-2-aldehyde

Description

Furfural, also known as 2-furaldehyde or 2-furyl-methanal, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. It is an aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. It is a colorless liquid, although commercial samples are often brown. It is a product of the dehydration of sugars, as occur in a variety of agricultural by-products, including corncobs, oat, wheat bran, and sawdust. Furfural was first isolated in 1821 by the German chemist Johann Wolfgang D√∂bereiner, who produced a small sample as a by-product of formic acid synthesis. Furfural dissolves readily in most polar organic solvents, but it is only slightly soluble in either water or alkanes.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Formylfuran	ChEBI
2-Furaldehyde	ChEBI
2-Furanaldehyde	ChEBI
2-Furancarbonal	ChEBI
2-Furyl-methanal	ChEBI
2-Furylcarboxaldehyde	ChEBI
Furaldehyde	ChEBI
2-Formyl furan	HMDB
2-Formylofuran	HMDB
2-Furaldehyde, 8ci	HMDB
2-Furancarboxyaldehyde	HMDB
2-Furfural	HMDB
2-Furfuraldehyde	HMDB
2-Furylaldehyde	HMDB
2-Furylaldehyde xypropane	HMDB
2-Furylmethanal	HMDB
a-Furfuraldehyde	HMDB
a-Furole	HMDB
alpha-Furfuraldehyde	HMDB
alpha-Furole	HMDB
FEMA 2489	HMDB
Fural	HMDB
Furale	HMDB
Furan-2-aldehyde	HMDB
Furan-2-carbaldehyde	HMDB
Furan-2-carboxaldehyde	HMDB
Furancarbonal	HMDB
Furfural	HMDB
Furfuraldehyde	HMDB
Furfurale	HMDB
Furfuralu	HMDB
Furfurol	HMDB
Furfurole	HMDB
Furfurylaldehyde	HMDB
Furol	HMDB
Furole	HMDB
Furyl-methanal	HMDB
2-Furancarboxaldehyde	ChEBI

Predicted Properties

Property	Value	Source
Water Solubility	15.4 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.75	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Basic)	-3	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	25.03 m³·mol⁻¹	ChemAxon
Polarizability	8.87 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

C5H4O2

IUPAC name

furan-2-carbaldehyde

InChI Identifier

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

InChI Key

HYBBIBNJHNGZAN-UHFFFAOYSA-N

Isomeric SMILES

O=CC1=CC=CO1

Average Molecular Weight

96.0841

Monoisotopic Molecular Weight

96.021129372

Classification

Description

Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-aldehydes

Alternative Parents

Substituents

Aryl-aldehyde
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

furans (CHEBI:34768 )
aldehyde (CHEBI:34768 )
a small molecule (CPD0-2357 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
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
EI-MS	Mass Spectrum (Electron Ionization)	splash10-000b-9000000000-cd9428558cbd2156d088	2015-03-01	View Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-316042e81451a85c85c7	Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-c11251a363a8758eff6f	Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-34f068d9c1909d5f383c	Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-000b-9000000000-0ba2bcde82e913fd4d05	Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-316042e81451a85c85c7	Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-c11251a363a8758eff6f	Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-34f068d9c1909d5f383c	Spectrum
GC-MS	Fur-2-aldehyde, non-derivatized, GC-MS Spectrum	splash10-000b-9000000000-0ba2bcde82e913fd4d05	Spectrum
Predicted GC-MS	Fur-2-aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9000000000-6a50101e12b2852abfe7	Spectrum
Predicted GC-MS	Fur-2-aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-0002-9000000000-34878f09e7d18412233f	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0002-9000000000-bb81928ea0c2d7f88664	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-0002-9000000000-90b37a6cd63355b3a713	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-00kb-9000000000-317bc9f8152533afdd52	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-00kb-9000000000-a11f00c420760e9640e0	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-014m-9000000000-52b42b52d2b2e640a495	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-014m-9000000000-b52b7726258822afc225	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-51503229d4632a8e7416	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-6ae7dc2ce8bff7c66af8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9000000000-37485ba5d1e4b146d772	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-a1565672c6279cb40dc9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-d2ca5fa431fe1ddfe8d8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-66f1badd4a3cbb2a48c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-9000000000-bffafd7e090b1e7ae006	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-9000000000-f03c5ae1ad84267c5224	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9000000000-5bff23ef9581cf808020	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-aa96dfa89323c18d10ff	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-df6e1dec3ae5478c74e2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9000000000-02cbdb4362802babbaba	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

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

Not Available

EAFUS ID

Not Available

Dr. Duke ID

FUR-2-ALDEHYDE

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

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Fur-2-aldehyde (FDB004219)

Structure for FDB004219 (Fur-2-aldehyde)