ContaminantDB: 5-METHYLFURFURAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:15:30 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006583

Identification

Common Name

5-METHYLFURFURAL

Class

Small Molecule

Description

5-Methyl-2-furancarboxaldehyde is found in pepper (c. annuum). 5-Methyl-2-furancarboxaldehyde is isolated from brown algae and other plant sources, doubtless as a secondary produced from saccharides. 5-Methyl-2-furancarboxaldehyde is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Methyl-2-furfural	Kegg
2-Formyl-5-methylfuran	HMDB
2-Methyl-5-formylfuran	HMDB
5-Methyl furfural	HMDB
5-Methyl-2-furanaldehyde	HMDB
5-Methyl-2-furancarbaldehyde	HMDB
5-Methyl-2-furancarboxyaldehyde	HMDB
5-Methyl-2-furfuraldehyde	HMDB
5-Methyl-furfural	HMDB
5-Methylfuran-2-al	HMDB
5-Methylfuran-2-carbaldehyde	HMDB
5-Methylfurfural	HMDB
5-Methylfurfuraldehyde	HMDB
alpha-Methylfurfural	HMDB
FEMA 2702	HMDB
Methyl-5-furfural	HMDB
Methylfurfural	MeSH
5-Methyl-2-furaldehyde	MeSH

Chemical Formula

C₆H₆O₂

Average Molecular Mass

110.111 g/mol

Monoisotopic Mass

110.037 g/mol

CAS Registry Number

620-02-0

IUPAC Name

5-methylfuran-2-carbaldehyde

Traditional Name

5-methylfurfural

SMILES

CC1=CC=C(O1)C=O

InChI Identifier

InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

InChI Key

OUDFNZMQXZILJD-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

arenecarbaldehyde (CHEBI:2091 )

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	14.9 g/L	ALOGPS
logP	0.69	ALOGPS
logP	0.95	ChemAxon
logS	-0.87	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	30.18 m³·mol⁻¹	ChemAxon
Polarizability	11.1 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)	splash10-03di-0900000000-a5a13e591b36b86e11b6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0nmi-8900000000-5ccf71472dd6f90fd628	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ik9-9500000000-a4ea6639be196a5f2f38	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-114i-9700000000-9e971b7e848b7697026f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-03di-0900000000-a5a13e591b36b86e11b6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0nmi-8900000000-5ccf71472dd6f90fd628	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ik9-9500000000-a4ea6639be196a5f2f38	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-114i-9700000000-9e971b7e848b7697026f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-9400000000-5c85af2fdb6928c0e667	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	splash10-03di-0900000000-c63b19ba1fb01c3f73c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-e191ecce20ba1f4b3c42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-c8cb53cf4ecdff620947	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8e0efc57ee7fbf5bb4bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-776db841f073bbf3d98f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-9000000000-ee3f66e726955f16f50d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ik9-9500000000-47f08c50e06597c77e0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kv3-9000000000-f6f1137a9c602b5fbac0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-9000000000-f1fb7f3506e3e5e4c2bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pc0-9600000000-2e8a9bc3b664619f4ae3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-9000000000-00cedf36d1d313c39f4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03yi-9000000000-7291694296b0cf2beb37	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0nmi-8900000000-ebe250fc2bb6f6b2db63	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033002

FooDB ID

FDB010991

Phenol Explorer ID

Not Available

KNApSAcK ID

C00052743

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

11600

ChEBI ID

Not Available

PubChem Compound ID

12097

Kegg Compound ID

C11115

YMDB ID

YMDB01435

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5-METHYLFURFURAL (CHEM006583)

Structure for CHEM006583: 5-METHYLFURFURAL