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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:15 UTC

Update Date

2023-02-21 17:28:37 UTC

HMDB ID

HMDB0041283

Secondary Accession Numbers

HMDB41283

Metabolite Identification

Common Name

1-(2-Furanyl)-1,3-butanedione

Description

1-(2-Furanyl)-1,3-butanedione 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. Based on a literature review very few articles have been published on 1-(2-Furanyl)-1,3-butanedione.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(2-Furyl)-1,3-butanedione, 8ci	HMDB
1-(2-FURYL)-2,3-butanedione	HMDB
2-Furoylacetone	HMDB

Chemical Formula

C₈H₈O₃

Average Molecular Weight

152.1473

Monoisotopic Molecular Weight

152.047344122

IUPAC Name

1-(furan-2-yl)butane-1,3-dione

Traditional Name

1-(furan-2-yl)butane-1,3-dione

CAS Registry Number

25790-35-6

SMILES

CC(=O)CC(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3

InChI Key

GPYKJDYMMUIUFG-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
1,3-diketone
1,3-dicarbonyl compound
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041283)
Cytoplasm (HMDB: HMDB0041283)

Source

Exogenous

Exogenous (HMDB: HMDB0041283)

Food

Food (HMDB: HMDB0041283)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041283)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	251.00 to 252.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	126700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.430 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.7 g/L	ALOGPS
logP	0.75	ALOGPS
logP	0.81	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.75 m³·mol⁻¹	ChemAxon
Polarizability	14.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	136.996	30932474
DeepCCS	[M-H]-	134.699	30932474
DeepCCS	[M-2H]-	170.462	30932474
DeepCCS	[M+Na]+	145.192	30932474
AllCCS	[M+H]+	131.2	32859911
AllCCS	[M+H-H2O]+	126.6	32859911
AllCCS	[M+NH4]+	135.5	32859911
AllCCS	[M+Na]+	136.7	32859911
AllCCS	[M-H]-	129.6	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	132.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Furanyl)-1,3-butanedione	CC(=O)CC(=O)C1=CC=CO1	1957.9	Standard polar	33892256
1-(2-Furanyl)-1,3-butanedione	CC(=O)CC(=O)C1=CC=CO1	1243.6	Standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione	CC(=O)CC(=O)C1=CC=CO1	1253.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #1	CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C	1405.7	Semi standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #1	CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C	1408.7	Standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #2	C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C	1343.5	Semi standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione,1TMS,isomer #2	C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C	1375.5	Standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #1	CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C	1647.2	Semi standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #1	CC(=CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C	1617.6	Standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #2	C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C	1575.3	Semi standard non polar	33892256
1-(2-Furanyl)-1,3-butanedione,1TBDMS,isomer #2	C=C(CC(=O)C1=CC=CO1)O[Si](C)(C)C(C)(C)C	1583.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furanyl)-1,3-butanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9100000000-4307d1b5dc7e432b18da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 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 - 1-(2-Furanyl)-1,3-butanedione 10V, Positive-QTOF	splash10-0udr-0900000000-b379ed85eef0fae034fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Positive-QTOF	splash10-0f79-1900000000-a94ab87fd1e4bcea6790	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Positive-QTOF	splash10-014i-9400000000-899bc47e8bee24cdf208	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 10V, Negative-QTOF	splash10-0udi-0900000000-3fb501a36dc051e7e2dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Negative-QTOF	splash10-0udi-3900000000-9c551048543f634cc0a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Negative-QTOF	splash10-0159-9300000000-e87a2a0f72481dde9264	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 10V, Positive-QTOF	splash10-0fr6-9300000000-d4452de8da1910d064d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Positive-QTOF	splash10-00kp-9100000000-7e1d576ee613d1930bd6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Positive-QTOF	splash10-00n3-9000000000-a6a345d4778780534132	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 10V, Negative-QTOF	splash10-0uxr-9800000000-f3a9a7fad48d9487f95c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 20V, Negative-QTOF	splash10-014l-9100000000-6f09d1ed5b2297e66348	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1,3-butanedione 40V, Negative-QTOF	splash10-00kb-9000000000-e06cebded43e4a71c3f7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021199

KNApSAcK ID

Not Available

Chemspider ID

11668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12168

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1044241

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(2-Furanyl)-1,3-butanedione (HMDB0041283)

MOL for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

3D MOL for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

3D SDF for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

3D-SDF for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

PDB for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

3D PDB for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

SMILES for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

INCHI for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

Structure for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

3D Structure for HMDB0041283 (1-(2-Furanyl)-1,3-butanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra