ContaminantDB: 2-ACETYL-5-METHYLFURAN

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:52:34 UTC

Update Date

2016-11-09 01:09:23 UTC

Accession Number

CHEM004604

Identification

Common Name

2-ACETYL-5-METHYLFURAN

Class

Small Molecule

Description

A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(5-Methyl-2-furanyl)ethanone	ChEBI
1-(5-Methyl-2-furyl)ethan-1-one	ChEBI
1-(5-Methyl-2-furyl)ethanone	ChEBI
2-Methyl-5-acetylfuran	ChEBI
5-Acetyl-2-methylfuran	ChEBI
5-Methyl-2-acetylfuran	ChEBI
5-Methyl-2-furylmethylketone	ChEBI
Methyl 5-methyl-2-furyl ketone	ChEBI
1-(5-Methyl-2-furanyl)-ethanone	HMDB
1-(5-Methyl-2-furanyl)ethanone, 9ci	HMDB
1-(5-Methylfuran-2-yl)ethanone	HMDB
2-Acetyl, 5-mefuran	HMDB
2-Acetyl-5-methyl-furan	HMDB
FEMA 3069	HMDB
Ketone, methyl 5-methyl-2-furyl	HMDB
Methyl (5-methyl-2-furyl) ketone, 8ci	HMDB

Chemical Formula

C₇H₈O₂

Average Molecular Mass

124.137 g/mol

Monoisotopic Mass

124.052 g/mol

CAS Registry Number

1193-79-9

IUPAC Name

1-(5-methylfuran-2-yl)ethan-1-one

Traditional Name

2-acetyl-5-methylfuran

SMILES

CC(=O)C1=CC=C(C)O1

InChI Identifier

InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

InChI Key

KEFJLCGVTHRGAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methyl ketone (CHEBI:562752 )
furans (CHEBI:562752 )
aromatic ketone (CHEBI:562752 )

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	10.7 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.79	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.62	ChemAxon
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	34 m³·mol⁻¹	ChemAxon
Polarizability	13.15 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0khc-9300000000-5ac9d4d2fdc967ceca15	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	splash10-056r-0900000000-6ce869c65e1058a03117	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-2900000000-7fb693037561886dbdda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9200000000-a42b59e5a84da1172106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-160cb761466061d3dbf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-9700000000-cc7ec9b57881d6d58f63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdm-9200000000-a3d276f36fe7972f3cff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0089-9600000000-8796550e8d91fd10c997	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w9c-9100000000-93dc23d3bf73a0207b18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000m-9000000000-30df1072d8b06a3c56f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000x-9100000000-8f790fe0569672ba5a2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-a2de2905fc3573f3d52c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f76-9000000000-d0be99d6117a45383b46	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-6900000000-95c4649eabdbb5ade9b9	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