ContaminantDB: 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:44:27 UTC

Update Date

2016-11-09 01:22:33 UTC

Accession Number

CHEM041895

Identification

Common Name

2-butyl-4-hydroxy-5-methyl-3(2H)-furanone

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2,5-Bis(hydroxymethyl)furan	MeSH
BHMF	MetaCyc

Chemical Formula

C₉H₁₃O₃

Average Molecular Mass

169.201 g/mol

Monoisotopic Mass

169.087 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-butyl-2-methyl-4-oxo-4,5-dihydrofuran-3-olate

Traditional Name

5-butyl-2-methyl-4-oxo-5H-furan-3-olate

SMILES

CCCCC1OC(C)=C([O-])C1=O

InChI Identifier

InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3/p-1

InChI Key

NSQYDLCQAQCMGE-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Furanones

Alternative Parents

Substituents

3-furanone
Vinylogous ester
Cyclic ketone
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-10209 )

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	17 g/L	ALOGPS
logP	1.5	ALOGPS
logP	1.62	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.57 m³·mol⁻¹	ChemAxon
Polarizability	18.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2900000000-34419a02a2edc10a562a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-2900000000-cc73c18fd6610e46f806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-6bcf0556c97b83d643f9	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

HMDB0304059

FooDB ID

FDB030323

Phenol Explorer ID

Not Available

KNApSAcK ID

C00011253

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

24784875

ChEBI ID

Not Available

PubChem Compound ID

25202471

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-butyl-4-hydroxy-5-methyl-3(2H)-furanone (CHEM041895)

Structure for CHEM041895: 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone