2-Furanmethanol (YMDB15931)

Identification

YMDB ID

YMDB15931

Name

2-Furanmethanol

Species

Saccharomyces cerevisiae

Strain

Baker's yeast

Description

2-Furanmethanol, also known as 2-furylcarbinol or furfural alcohol, 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. Based on a literature review a significant number of articles have been published on 2-Furanmethanol.

Structure

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

Synonyms

(2-Furyl)methanol
2-Furancarbinol
2-Furane-methanol
2-Furanylmethanol
2-Furfuryl alcohol
2-Furylcarbinol
2-Furylmethanol
2-Hydroxymethylfuran
2-Hydroxymethylfurane
5-Hydroxymethylfuran
alpha-Furylcarbinol
Furan-2-yl-methanol
Furfural alcohol
Furfuranol
Furylcarbinol
a-Furylcarbinol
Α-furylcarbinol
2-Furanmethanol
(2-Furyl)-methanol
(2-FURYL)-methanol (furfurylalcohol)
2-(Hydroxymethyl)furan
2-Furane-methanol (furfurol)
2-Furanemethanol
2-Furanmethanol (furfuryl alcohol)
2-Furanmethanol, homopolymer
2-Furfurylalkohol
2-Furylmethanol (acd/name 4.0)
alpha -Furfuryl alcohol
alpha -Furylcarbinol
alpha-Furfuryl alcohol
FEMA 2491
Furan-2-methanol
Furan-2-ylmethanol
Furanmethanol
Furfuralcohol
Furfurol
Furfuryl alcohol (furfurol)
Furfuryl alcohol, 8ci
Furfurylcarb
Furyl alcohol
qo Furfuryl alcohol

CAS number

Not Available

Weight

Average: 98.0999
Monoisotopic: 98.036779436

InChI Key

XPFVYQJUAUNWIW-UHFFFAOYSA-N

InChI

InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

IUPAC Name

(furan-2-yl)methanol

Traditional IUPAC Name

furfuryl alcohol

Chemical Formula

C₅H₆O₂

SMILES

OCC1=CC=CO1

Chemical Taxonomy

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
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

primary alcohol (CHEBI:207496 )
furans (CHEBI:207496 )

Physical Properties

State

Liquid

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	Not Available	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	34.3 g/L	ALOGPS
logP	0.25	ALOGPS
logP	0.27	ChemAxon
logS	-0.46	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	25.26 m³·mol⁻¹	ChemAxon
Polarizability	9.76 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
Alcoholic	FDB012558
Bitter	FDB012558
Bread	FDB012558
Burnt	FDB012558
Caramel	FDB012558
Chemical	FDB012558
Coffee	FDB012558
Musty	FDB012558
Sweet	FDB012558

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 - CI-B (Non-derivatized)	splash10-001i-9000000000-fc71fe7245665e4e9c66	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-988efdbadbf9a5d447f9	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-2210e7bfe012e42016ac	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-001i-9000000000-fc71fe7245665e4e9c66	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-988efdbadbf9a5d447f9	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-2210e7bfe012e42016ac	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-9000000000-09522422889589cf112d	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-9200000000-c0c10bd6a2c24136df55	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-966358558eaae668e88a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-da21b5d4988f03bdeacd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-1191f3f203a409ee81bc	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-a61ce09c0b719f0f10e0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9000000000-4782bcb08b95aa3d3151	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-9b5f8df859f92b7bd1c2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-2f8d37cedb8a4a2a3100	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-5e065cfc47ae622d5e44	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fr5-9000000000-c4a9056fb5b34d85c939	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-008a-9000000000-edf002618fdb040bda75	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-9000000000-bf02b74b3df3f66b22d1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udu-9000000000-8d67080664edda1d784f	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0f6w-9000000000-b50557cdec16d857ea5c	JSpectraViewer \| MoNA
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
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). "Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning." J Agric Food Chem. 2009 Nov 11;57(21):10313-22.19845354

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	207496
HMDB ID	HMDB0013742
Pubchem Compound ID	7361
Kegg ID	C20441
ChemSpider ID	7083
FOODB ID	FDB012558
Wikipedia ID	Furfuryl_alcohol
BioCyc ID	Not Available

Structure for #<Compound:0xa356338c>