2-furancarboxaldehyde (YMDB01459)

Identification

YMDB ID

YMDB01459

Name

2-furancarboxaldehyde

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

2-Furancarboxaldehyde, also known as 2-furaldehyde or a-furole, 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. Based on a literature review a significant number of articles have been published on 2-Furancarboxaldehyde.

Structure

MOL SDF PDB SMILES InChI

Synonyms

2-Formylfuran
2-Furaldehyde
2-Furanaldehyde
2-Furancarbonal
2-Furancarboxaldehyde (furfural)
2-furancarboxyaldehyde
2-Furankarbaldehyd
2-Furfural
2-Furfuraldehyde
2-Furil-metanale
2-Furyl-methanal
2-Furylaldehyde
2-Furylaldehyde xypropane
2-Furylcarboxaldehyde
2-Furylmethanal
5-Nitro-2-furancarboxaldehyde (2-hydroxyethyl)hydrazone
alpha-Furole
Cyclic aldehyde
Fural
Furaldehyde
Furale
furan-2-aldehyde
furan-2-carbaldehyde
Furancarbonal
furancarboxaldehyde (furfural)
Furfural
furfural (2-furancarboxaldehyde)
furfural * 2-Furancarboxaldehyde
Furfuraldehyde
Furfurale
Furfuralu
Furfurol
Furfurole
Furfurylaldehyde
Furol
Furole
Pyromucic aldehyde
Qo furfural
2-Formyl furan
2-Formylofuran
2-Furaldehyde, 8ci
a-Furfuraldehyde
a-Furole
alpha-Furfuraldehyde
FEMA 2489
Furan-2-carboxaldehyde
Furyl-methanal
2-Furancarboxaldehyde

CAS number

98-01-1

Weight

Average: 96.0841
Monoisotopic: 96.021129372

InChI Key

HYBBIBNJHNGZAN-UHFFFAOYSA-N

InChI

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

IUPAC Name

furan-2-carbaldehyde

Traditional IUPAC Name

bran oil

Chemical Formula

C₅H₄O₂

SMILES

O=CC1=CC=CO1

Chemical Taxonomy

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 )

Physical Properties

State

Liquid

Charge

Melting point

-38.1 °C

Experimental Properties

Property	Value	Reference
Water Solubility	74.1 mg/mL at 25 oC [YALKOWSKY,SH & HE,Y (2003)]	PhysProp
LogP	0.41 [HANSCH,C ET AL. (1995)]	PhysProp

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Almond	FDB004219
Baked	FDB004219
Bread	FDB004219
Fragrant	FDB004219
Sweet	FDB004219
Woody	FDB004219

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-316042e81451a85c85c7	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9000000000-c11251a363a8758eff6f	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-34f068d9c1909d5f383c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000b-9000000000-0ba2bcde82e913fd4d05	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-316042e81451a85c85c7	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9000000000-c11251a363a8758eff6f	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-34f068d9c1909d5f383c	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000b-9000000000-0ba2bcde82e913fd4d05	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-6a50101e12b2852abfe7	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-0002-9000000000-34878f09e7d18412233f	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0002-9000000000-bb81928ea0c2d7f88664	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, positive	splash10-0002-9000000000-90b37a6cd63355b3a713	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, positive	splash10-00kb-9000000000-317bc9f8152533afdd52	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, positive	splash10-00kb-9000000000-a11f00c420760e9640e0	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, positive	splash10-014m-9000000000-52b42b52d2b2e640a495	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - QqQ 18V, positive	splash10-014m-9000000000-b52b7726258822afc225	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-51503229d4632a8e7416	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-6ae7dc2ce8bff7c66af8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9000000000-37485ba5d1e4b146d772	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-a1565672c6279cb40dc9	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-d2ca5fa431fe1ddfe8d8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-66f1badd4a3cbb2a48c3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-9000000000-bffafd7e090b1e7ae006	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ku-9000000000-f03c5ae1ad84267c5224	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-9000000000-5bff23ef9581cf808020	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-aa96dfa89323c18d10ff	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-df6e1dec3ae5478c74e2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9000000000-02cbdb4362802babbaba	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-000b-9000000000-cd9428558cbd2156d088	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089
Castrillo, J. I., Zeef, L. A., Hoyle, D. C., Zhang, N., Hayes, A., Gardner, D. C., Cornell, M. J., Petty, J., Hakes, L., Wardleworth, L., Rash, B., Brown, M., Dunn, W. B., Broadhurst, D., O'Donoghue, K., Hester, S. S., Dunkley, T. P., Hart, S. R., Swainston, N., Li, P., Gaskell, S. J., Paton, N. W., Lilley, K. S., Kell, D. B., Oliver, S. G. (2007). "Growth control of the eukaryote cell: a systems biology study in yeast." J Biol 6:4.17439666

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	42593
HMDB ID	HMDB0032914
Pubchem Compound ID	7362
Kegg ID	C14279
ChemSpider ID	13863629
FOODB ID	FDB004219
Wikipedia ID	Furfural
BioCyc ID	Not Available

Structure for #<Compound:0xa8412a3c>