ContaminantDB: Furfural

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:34:29 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004092

Identification

Common Name

Furfural

Class

Small Molecule

Description

An aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₅H₄O₂

Average Molecular Mass

96.084 g/mol

Monoisotopic Mass

96.021 g/mol

CAS Registry Number

98-01-1

IUPAC Name

furan-2-carbaldehyde

Traditional Name

bran oil

SMILES

O=CC1=CC=CO1

InChI Identifier

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

InChI Key

HYBBIBNJHNGZAN-UHFFFAOYSA-N

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 )

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

Spectra

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