ContaminantDB: 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:56:02 UTC

Update Date

2016-11-09 01:20:51 UTC

Accession Number

CHEM033104

Identification

Common Name

2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone

Class

Small Molecule

Description

2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone is found in alcoholic beverages. Proline-derived Maillard product. 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone is a flavouring agent. 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone is a constituent of dark malt.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3(2H)-Furanone, 2,5-dimethyl-4-(1-pyrrolidinyl)	HMDB
DMPF	HMDB

Chemical Formula

C₁₀H₁₅NO₂

Average Molecular Mass

181.232 g/mol

Monoisotopic Mass

181.110 g/mol

CAS Registry Number

80873-59-2

IUPAC Name

2,5-dimethyl-4-(pyrrolidin-1-yl)-2,3-dihydrofuran-3-one

Traditional Name

2,5-dimethyl-4-(pyrrolidin-1-yl)-2H-furan-3-one

SMILES

CC1OC(C)=C(N2CCCC2)C1=O

InChI Identifier

InChI=1S/C10H15NO2/c1-7-9(10(12)8(2)13-7)11-5-3-4-6-11/h8H,3-6H2,1-2H3

InChI Key

FRPGHNBHIDMQGT-UHFFFAOYSA-N

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
Pyrrolidine
Vinylogous ester
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Enamine
Azacycle
Oxacycle
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	239 g/L	ALOGPS
logP	1.05	ALOGPS
logP	0.79	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.56 m³·mol⁻¹	ChemAxon
Polarizability	20.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-06s9-6900000000-f15b6924018748275fe5	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	splash10-001i-0900000000-35035f42f09896578544	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3900000000-34b0319922db5dc16f1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-5900000000-68be6d7197374d1844af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3900000000-9ea5241cc723d846a939	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-2900000000-cf7893f05a2426194ae5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9100000000-2ddb5b2de2ffa0d4e18a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-70eb36562149afc54abb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9800000000-33165ea8cc5b4daaa491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9400000000-9af13a17fe740f198414	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-84ce042822ffe7756ae5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3900000000-33612c737d061bdf5ddc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9200000000-67ce18f9afb8a6247f6b	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

HMDB0039784

FooDB ID

FDB019434

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

13245848

ChEBI ID

173513

PubChem Compound ID

15553227

Kegg Compound ID

Not Available

YMDB ID

Not Available

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.

2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone (CHEM033104)

Structure for CHEM033104: 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone