ContaminantDB: FURFURYL ALCOHOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:26 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005776

Identification

Common Name

FURFURYL ALCOHOL

Class

Small Molecule

Description

A furan bearing a hydroxymethyl substituent at the 2-position.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

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

Chemical Formula

C₅H₆O₂

Average Molecular Mass

98.100 g/mol

Monoisotopic Mass

98.037 g/mol

CAS Registry Number

98-00-0

IUPAC Name

(furan-2-yl)methanol

Traditional Name

furfuryl alcohol

SMILES

OCC1=CC=CO1

InChI Identifier

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

InChI Key

XPFVYQJUAUNWIW-UHFFFAOYSA-N

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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