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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:48:49 UTC

Update Date

2023-02-21 17:28:07 UTC

HMDB ID

HMDB0040280

Secondary Accession Numbers

HMDB40280

Metabolite Identification

Common Name

1-(2-Furanyl)-1-propanone

Description

1-(2-Furanyl)-1-propanone 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. 1-(2-Furanyl)-1-propanone has been detected, but not quantified in, several different foods, such as potatos (Solanum tuberosum), breakfast cereal, fruits, blackberries (Rubus), and evergreen blackberries (Rubus laciniatus). This could make 1-(2-furanyl)-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Furanyl)-1-propanone.

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-Furanyl)-propanone	HMDB
1-(2-Furyl)-1-propanone	HMDB
1-(2-Furyl)propan-1-one	HMDB
1-Furan-2-yl-propan-1-one	HMDB
2-Furyl ethyl ketone	HMDB
2-Propanoylfuran	HMDB
2-Propionylfuran	HMDB
Ethyl 2-furyl ketone	HMDB
Ethyl furyl ketone	HMDB
Ethylfurylketone	HMDB
Furyl ethyl ketone	HMDB

Chemical Formula

C₇H₈O₂

Average Molecular Weight

124.1372

Monoisotopic Molecular Weight

124.0524295

IUPAC Name

1-(furan-2-yl)propan-1-one

Traditional Name

1-propanone, 1-(2-furanyl)-

CAS Registry Number

3194-15-8

SMILES

CCC(=O)C1=CC=CO1

InChI Identifier

InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3

InChI Key

HCPORNAVHSWTOJ-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: HMDB0040280)
Cytoplasm (HMDB: HMDB0040280)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040280)

Source

Exogenous

Exogenous (HMDB: HMDB0040280)

Food

Food (HMDB: HMDB0040280)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Fruit

Fruits (FooDB: FOOD00871)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Endogenous

Plant

Plant (HMDB: HMDB0040280)
Poaceae (HMDB: HMDB0040280)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040280)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	28 - 29 °C	Not Available
Boiling Point	186.00 to 187.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	7715 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.029 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.29	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-4.2	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	2	ChemAxon
Refractivity	33.48 m³·mol⁻¹	ChemAxon
Polarizability	12.99 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]+	126.37	31661259
DarkChem	[M-H]-	122.017	31661259
DeepCCS	[M+H]+	129.149	30932474
DeepCCS	[M-H]-	126.998	30932474
DeepCCS	[M-2H]-	162.758	30932474
DeepCCS	[M+Na]+	137.555	30932474
AllCCS	[M+H]+	124.7	32859911
AllCCS	[M+H-H2O]+	119.9	32859911
AllCCS	[M+NH4]+	129.2	32859911
AllCCS	[M+Na]+	130.6	32859911
AllCCS	[M-H]-	123.9	32859911
AllCCS	[M+Na-2H]-	125.9	32859911
AllCCS	[M+HCOO]-	128.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.64 minutes	32390414
Predicted by Siyang on May 30, 2022	13.039 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1501.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	492.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	176.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	319.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	422.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	618.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	245.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1027.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	366.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1140.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	509.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	437.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	88.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Furanyl)-1-propanone	CCC(=O)C1=CC=CO1	1576.9	Standard polar	33892256
1-(2-Furanyl)-1-propanone	CCC(=O)C1=CC=CO1	999.6	Standard non polar	33892256
1-(2-Furanyl)-1-propanone	CCC(=O)C1=CC=CO1	1029.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)	splash10-0002-9100000000-d7c54af08048741a298f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)	splash10-0002-9200000000-ac446916c864eb096775	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)	splash10-0002-9100000000-d7c54af08048741a298f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-(2-Furanyl)-1-propanone EI-B (Non-derivatized)	splash10-0002-9200000000-ac446916c864eb096775	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furanyl)-1-propanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-9000000000-a575cec99f5eac4cfa78	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furanyl)-1-propanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9100000000-46733763d9e1d81caad8	2015-03-01	Not Available	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-propanone 10V, Positive-QTOF	splash10-004i-0900000000-594e9e58788ed4077d67	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Positive-QTOF	splash10-004i-6900000000-6358a34e7118e11a41c9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Positive-QTOF	splash10-0a4i-9000000000-e7271deda11f8b4905f5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 10V, Negative-QTOF	splash10-00di-1900000000-1815791c9be2bd6a4afd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Negative-QTOF	splash10-00di-7900000000-cff152f6698aeb42f918	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Negative-QTOF	splash10-0673-9000000000-c9eec0eb3362f575846c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 10V, Positive-QTOF	splash10-0a6r-9500000000-95b71c32c24db776a5fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Positive-QTOF	splash10-0a4i-9000000000-61031e588b85645de463	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Positive-QTOF	splash10-00kk-9000000000-11799913de9704ad94f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 10V, Negative-QTOF	splash10-01b9-9600000000-00156c207f057d34a8b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 20V, Negative-QTOF	splash10-0aor-9000000000-6c3df42d28b81af1a9ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furanyl)-1-propanone 40V, Negative-QTOF	splash10-014j-9000000000-19f7007faafa24d6fc06	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)	2021-09-24	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

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

FDB019999

KNApSAcK ID

C00057343

Chemspider ID

69124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76662

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1485391

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-propanone (HMDB0040280)

MOL for HMDB0040280 (1-(2-Furanyl)-1-propanone)

3D MOL for HMDB0040280 (1-(2-Furanyl)-1-propanone)

3D SDF for HMDB0040280 (1-(2-Furanyl)-1-propanone)

3D-SDF for HMDB0040280 (1-(2-Furanyl)-1-propanone)

PDB for HMDB0040280 (1-(2-Furanyl)-1-propanone)

3D PDB for HMDB0040280 (1-(2-Furanyl)-1-propanone)

SMILES for HMDB0040280 (1-(2-Furanyl)-1-propanone)

INCHI for HMDB0040280 (1-(2-Furanyl)-1-propanone)

Structure for HMDB0040280 (1-(2-Furanyl)-1-propanone)

3D Structure for HMDB0040280 (1-(2-Furanyl)-1-propanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra