5-methyl-2-furancarboxaldehyde (YMDB01435)

Identification

YMDB ID

YMDB01435

Name

5-methyl-2-furancarboxaldehyde

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

5-Methyl-2-furancarboxaldehyde, also known as 5-methyl-2-furfural, 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 5-Methyl-2-furancarboxaldehyde.

Structure

MOL SDF PDB SMILES InChI

Synonyms

2-Formyl-5-methylfuran
2-Furaldehyde, 5-methyl-
2-Methyl-5-formylfuran
5-ethyl-2-furfural
5-methyIfurfural
5-Methyl-2-furaldehyde
5-methyl-2-furanaldehyde
5-Methyl-2-furancarbaldehyde
5-Methyl-2-furancarboxaldehyde (5-methylfurfural)
5-Methyl-2-furancarboxyaldehyde
5-Methyl-2-furfural
5-methylfuran-2-carbaldehyde
5-Methylfurfural
5-Methylfurfuraldehyde
Furfural, 5-methyl-
Methyl-5-furfural
5-Methyl furfural
5-Methyl-2-furfuraldehyde
5-Methyl-furfural
5-Methylfuran-2-al
alpha-Methylfurfural
FEMA 2702
Methylfurfural

CAS number

620-02-0

Weight

Average: 110.1106
Monoisotopic: 110.036779436

InChI Key

OUDFNZMQXZILJD-UHFFFAOYSA-N

InChI

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

IUPAC Name

5-methylfuran-2-carbaldehyde

Traditional IUPAC Name

5-methylfurfural

Chemical Formula

C₆H₆O₂

SMILES

CC1=CC=C(O1)C=O

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 )

Physical Properties

State

Solid

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	0.67 [SANGSTER (1994)]	PhysProp

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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Almond	FDB010991
Burnt sugar	FDB010991
Caramel	FDB010991
Maple	FDB010991
Spice	FDB010991

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)	splash10-03di-0900000000-a5a13e591b36b86e11b6	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0nmi-8900000000-5ccf71472dd6f90fd628	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ik9-9500000000-a4ea6639be196a5f2f38	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-114i-9700000000-9e971b7e848b7697026f	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-03di-0900000000-a5a13e591b36b86e11b6	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0nmi-8900000000-5ccf71472dd6f90fd628	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ik9-9500000000-a4ea6639be196a5f2f38	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-114i-9700000000-9e971b7e848b7697026f	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-9400000000-5c85af2fdb6928c0e667	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	splash10-03di-0900000000-c63b19ba1fb01c3f73c7	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-e191ecce20ba1f4b3c42	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-c8cb53cf4ecdff620947	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8e0efc57ee7fbf5bb4bb	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4900000000-776db841f073bbf3d98f	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-9000000000-ee3f66e726955f16f50d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ik9-9500000000-47f08c50e06597c77e0c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kv3-9000000000-f6f1137a9c602b5fbac0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-9000000000-f1fb7f3506e3e5e4c2bf	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pc0-9600000000-2e8a9bc3b664619f4ae3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-9000000000-00cedf36d1d313c39f4a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03yi-9000000000-7291694296b0cf2beb37	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0nmi-8900000000-ebe250fc2bb6f6b2db63	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

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	27594
HMDB ID	HMDB0033002
Pubchem Compound ID	12097
Kegg ID	C11115
ChemSpider ID	11600
FOODB ID	FDB010991
Wikipedia ID	Not Available
BioCyc ID	Not Available

5-methyl-2-furancarboxaldehyde (YMDB01435)

Structure for #<Compound:0xa6b494d8>