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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-09 19:56:38 UTC

Update Date

2023-02-21 17:30:35 UTC

HMDB ID

HMDB0061929

Secondary Accession Numbers

HMDB61929

Metabolite Identification

Common Name

Dihydro-4,4-dimethyl-2(3H)-furanone

Description

Dihydro-4,4-dimethyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Dihydro-4,4-dimethyl-2(3H)-furanone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₀O₂

Average Molecular Weight

114.1424

Monoisotopic Molecular Weight

114.068079564

IUPAC Name

4,4-dimethyloxolan-2-one

Traditional Name

4,4-dimethyloxolan-2-one

CAS Registry Number

Not Available

SMILES

CC1(C)COC(=O)C1

InChI Identifier

InChI=1S/C6H10O2/c1-6(2)3-5(7)8-4-6/h3-4H2,1-2H3

InChI Key

LZAKUZBAAQDJCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0061929)

Source

Exogenous

Exogenous (HMDB: HMDB0061929)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	18.4 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.89	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	29.18 m³·mol⁻¹	ChemAxon
Polarizability	11.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	124.371	31661259
DarkChem	[M-H]-	119.072	31661259
DeepCCS	[M+H]+	126.859	30932474
DeepCCS	[M-H]-	124.274	30932474
DeepCCS	[M-2H]-	160.932	30932474
DeepCCS	[M+Na]+	135.574	30932474
AllCCS	[M+H]+	121.4	32859911
AllCCS	[M+H-H2O]+	116.6	32859911
AllCCS	[M+NH4]+	125.9	32859911
AllCCS	[M+Na]+	127.2	32859911
AllCCS	[M-H]-	123.2	32859911
AllCCS	[M+Na-2H]-	125.9	32859911
AllCCS	[M+HCOO]-	128.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydro-4,4-dimethyl-2(3H)-furanone	CC1(C)COC(=O)C1	1652.8	Standard polar	33892256
Dihydro-4,4-dimethyl-2(3H)-furanone	CC1(C)COC(=O)C1	938.0	Standard non polar	33892256
Dihydro-4,4-dimethyl-2(3H)-furanone	CC1(C)COC(=O)C1	1002.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-9000000000-05301acc777441389f90	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 10V, Positive-QTOF	splash10-014i-3900000000-76288fd5bbfd89059ca5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 20V, Positive-QTOF	splash10-066r-9400000000-145a473f5658e7c50978	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 40V, Positive-QTOF	splash10-0a4i-9000000000-438636f0dc93af3a6d88	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 10V, Negative-QTOF	splash10-03di-0900000000-048d81b63cec2e31b9aa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 20V, Negative-QTOF	splash10-03di-3900000000-98e71d543cf175fd5c4f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 40V, Negative-QTOF	splash10-0apu-9000000000-0bfeaa40161a5492ba5b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 10V, Positive-QTOF	splash10-0aor-9500000000-a9fb34a2a1d1f671f72d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 20V, Positive-QTOF	splash10-0a4i-9000000000-2eb8daa13fd5a5534bca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 40V, Positive-QTOF	splash10-052f-9000000000-ddb41df4734b0edc431b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 10V, Negative-QTOF	splash10-03e9-7900000000-19edefd22690b8b2d2f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 20V, Negative-QTOF	splash10-03kc-9500000000-44ad32d526c4a58ef4c7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydro-4,4-dimethyl-2(3H)-furanone 40V, Negative-QTOF	splash10-0006-9000000000-e7afbad96efbf5c29d05	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26312

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Max Schmid, 'Process for manufacturing a diketone.' U.S. Patent US4225506, issued March, 1970. [Link]
Joachim Paust, Hartmut Leininger, 'Preparation of dihydro-4,4-dimethylfuran-2,3-dione.' U.S. Patent US4503238, issued January, 1980. [Link]

Showing metabocard for Dihydro-4,4-dimethyl-2(3H)-furanone (HMDB0061929)

MOL for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

3D MOL for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

3D SDF for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

3D-SDF for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

PDB for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

3D PDB for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

SMILES for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

INCHI for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

Structure for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

3D Structure for HMDB0061929 (Dihydro-4,4-dimethyl-2(3H)-furanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra