ContaminantDB: 2-FURYL METHYL KETONE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:40 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005798

Identification

Common Name

2-FURYL METHYL KETONE

Class

Small Molecule

Description

A furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Furanyl)-1-ethanone	ChEBI
1-(2-Furanyl)-ethanone	ChEBI
1-(2-Furanyl)ethanone	ChEBI
1-(2-Furyl)ethanone	ChEBI
2-Furyl methyl ketone	ChEBI
2-Furylethanone	ChEBI
Acetylfuran	ChEBI
Furyl methyl ketone	ChEBI
Methyl 2-furyl ketone	ChEBI
1-(2-Furanyl)-ethanone (2-acetylfuran)	HMDB
1-(2-Furanyl)ethanone (acetylfuran)	HMDB
1-(2-Furanyl)ethanone, 9ci	HMDB
1-(Furan-2-yl)ethanone	HMDB
2-Acetofurone	HMDB
2-Acetyl-furan	HMDB
2-Acetylfurane	HMDB
a-Furyl methyl ketone	HMDB
FEMA 3163	HMDB
Ketone, 2-furyl methyl	HMDB

Chemical Formula

C₆H₆O₂

Average Molecular Mass

110.111 g/mol

Monoisotopic Mass

110.037 g/mol

CAS Registry Number

1192-62-7

IUPAC Name

1-(furan-2-yl)ethan-1-one

Traditional Name

acetylfuran

SMILES

CC(=O)C1=CC=CO1

InChI Identifier

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

InChI Key

IEMMBWWQXVXBEU-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:59983 )
furans (CHEBI:59983 )
aromatic ketone (CHEBI:59983 )

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	19.1 g/L	ALOGPS
logP	0.73	ALOGPS
logP	0.59	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	14.37	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	28.85 m³·mol⁻¹	ChemAxon
Polarizability	10.9 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)	splash10-0002-9100000000-626116be3c33a62f5993	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ow-9200000000-39cadbe5f909cbb066e3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9100000000-626116be3c33a62f5993	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ow-9200000000-39cadbe5f909cbb066e3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-9100000000-6196177f86bc1367abbf	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	splash10-03dl-5900000000-d233a631e1c9df3d54e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-9700000000-91ffe1670f8da4e6cc4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-8bd4ecfbf7f0251b0da0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-96c0bfd0a7b470f5436d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-9700000000-47ef7fef4ff9fe443aea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-fd81c21f4fe0ae36b25c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-9400000000-5488e53621f4e2c86458	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-3ea8732d7b56741cba4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b25aa8dca4484c86c908	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9200000000-ddae71262428d03ad294	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-4f6867f4e1fd0f185b94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a7e5d9120b0b8d7f7abe	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9200000000-02caa47cd67aaabc5a45	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