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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:48:33 UTC

Update Date

2023-02-21 17:24:26 UTC

HMDB ID

HMDB0034877

Secondary Accession Numbers

HMDB34877

Metabolite Identification

Common Name

2-Acetyl-3-methylfuran

Description

2-Acetyl-3-methylfuran 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. 2-Acetyl-3-methylfuran has been detected, but not quantified in, fats and oils. This could make 2-acetyl-3-methylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-3-methylfuran.

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-(3-Methyl-2-furanyl)ethanone, 9ci	HMDB
Methyl (3-methyl-2-furyl) ketone, 8ci	HMDB

Chemical Formula

C₇H₈O₂

Average Molecular Weight

124.1372

Monoisotopic Molecular Weight

124.0524295

IUPAC Name

1-(3-methylfuran-2-yl)ethan-1-one

Traditional Name

1-(3-methylfuran-2-yl)ethanone

CAS Registry Number

13101-45-6

SMILES

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

InChI Identifier

InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

InChI Key

RJBGVAIXGHZIDY-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034877)
Cytoplasm (HMDB: HMDB0034877)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034877)

Source

Exogenous

Food

Food (HMDB: HMDB0034877)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034877)

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	6908 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	-3.5	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	33.89 m³·mol⁻¹	ChemAxon
Polarizability	12.9 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]+	125.114	31661259
DarkChem	[M-H]-	119.617	31661259
DeepCCS	[M+H]+	131.867	30932474
DeepCCS	[M-H]-	129.396	30932474
DeepCCS	[M-2H]-	165.355	30932474
DeepCCS	[M+Na]+	140.383	30932474
AllCCS	[M+H]+	123.7	32859911
AllCCS	[M+H-H2O]+	118.8	32859911
AllCCS	[M+NH4]+	128.2	32859911
AllCCS	[M+Na]+	129.5	32859911
AllCCS	[M-H]-	122.0	32859911
AllCCS	[M+Na-2H]-	124.1	32859911
AllCCS	[M+HCOO]-	126.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Acetyl-3-methylfuran	CC(=O)C1=C(C)C=CO1	1527.4	Standard polar	33892256
2-Acetyl-3-methylfuran	CC(=O)C1=C(C)C=CO1	971.2	Standard non polar	33892256
2-Acetyl-3-methylfuran	CC(=O)C1=C(C)C=CO1	994.6	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 - 2-Acetyl-3-methylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0khc-9400000000-de1c435e29eb9d4b784d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Acetyl-3-methylfuran 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 - 2-Acetyl-3-methylfuran 10V, Positive-QTOF	splash10-056r-0900000000-0451bc1943ad9fb929af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 20V, Positive-QTOF	splash10-0a6r-0900000000-a3ac391a11d7cba3d3a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 40V, Positive-QTOF	splash10-0pb9-9700000000-a2a5955207579a18f0fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 10V, Negative-QTOF	splash10-00di-0900000000-a43ec22dc6d0c9521182	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 20V, Negative-QTOF	splash10-00e9-6900000000-05da31fc4356e05d5dc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 40V, Negative-QTOF	splash10-0zfr-9400000000-39a7ee1c258620f5f483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 10V, Negative-QTOF	splash10-00di-3900000000-edc7ff39ea361debb671	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 20V, Negative-QTOF	splash10-00ec-9300000000-d493eb63a151b4f52f5a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 40V, Negative-QTOF	splash10-001i-9000000000-ca13ce92c4015c10efa5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 10V, Positive-QTOF	splash10-001i-9200000000-f31e0c01f94c8c741703	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 20V, Positive-QTOF	splash10-0f89-9000000000-7d03c16597d9d36ae3e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Acetyl-3-methylfuran 40V, Positive-QTOF	splash10-004u-9000000000-d0a6534de1ce71260d9d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB013452

KNApSAcK ID

C00055411

Chemspider ID

11496965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12281224

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846121

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 2-Acetyl-3-methylfuran (HMDB0034877)

MOL for HMDB0034877 (2-Acetyl-3-methylfuran)

3D MOL for HMDB0034877 (2-Acetyl-3-methylfuran)

3D SDF for HMDB0034877 (2-Acetyl-3-methylfuran)

3D-SDF for HMDB0034877 (2-Acetyl-3-methylfuran)

PDB for HMDB0034877 (2-Acetyl-3-methylfuran)

3D PDB for HMDB0034877 (2-Acetyl-3-methylfuran)

SMILES for HMDB0034877 (2-Acetyl-3-methylfuran)

INCHI for HMDB0034877 (2-Acetyl-3-methylfuran)

Structure for HMDB0034877 (2-Acetyl-3-methylfuran)

3D Structure for HMDB0034877 (2-Acetyl-3-methylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra