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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:59 UTC

Update Date

2023-02-21 17:21:51 UTC

HMDB ID

HMDB0032290

Secondary Accession Numbers

HMDB32290

Metabolite Identification

Common Name

1-(2-Furyl)butan-3-one

Description

1-(2-Furyl)butan-3-one, also known as 4-(2-furanyl)-2-butanone or 3-butanone, 1-(2-furanyl), belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 1-(2-Furyl)butan-3-one.

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)-3-butanone	HMDB
1-(2-Furyl)-3-butanone	HMDB
1-(2-Furyl)-butan-3-one	HMDB
3-Butanone, 1-(2-furanyl)	HMDB
4-(2-Furanyl)-2-butanone	HMDB
4-(2-Furyl)-2-butanone	HMDB
4-(2-Furyl)butan-2-one	HMDB
4-(Furan-2-yl)butan-2-one	HMDB
Furfurylacetone	HMDB

Chemical Formula

C₈H₁₀O₂

Average Molecular Weight

138.1638

Monoisotopic Molecular Weight

138.068079564

IUPAC Name

4-(furan-2-yl)butan-2-one

Traditional Name

2-butanone, 4-(2-furanyl)-

CAS Registry Number

699-17-2

SMILES

CC(=O)CCC1=CC=CO1

InChI Identifier

InChI=1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3

InChI Key

GGJUJWSDTDBTLX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Ketone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032290)
Cytoplasm (HMDB: HMDB0032290)

Source

Endogenous

Endogenous (HMDB: HMDB0032290)

Exogenous

Food

Food (HMDB: HMDB0032290)

Exogenous (HMDB: HMDB0032290)

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	4.19 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.29	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	19.02	ChemAxon
pKa (Strongest Basic)	-3.2	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	3	ChemAxon
Refractivity	38.06 m³·mol⁻¹	ChemAxon
Polarizability	14.91 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]+	129.918	31661259
DarkChem	[M-H]-	126.489	31661259
DeepCCS	[M+H]+	132.125	30932474
DeepCCS	[M-H]-	129.945	30932474
DeepCCS	[M-2H]-	165.623	30932474
DeepCCS	[M+Na]+	140.35	30932474
AllCCS	[M+H]+	128.3	32859911
AllCCS	[M+H-H2O]+	123.6	32859911
AllCCS	[M+NH4]+	132.7	32859911
AllCCS	[M+Na]+	133.9	32859911
AllCCS	[M-H]-	128.8	32859911
AllCCS	[M+Na-2H]-	130.5	32859911
AllCCS	[M+HCOO]-	132.4	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.	4.15 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3663 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1456.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	446.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	277.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	162.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	383.9 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	539.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1041.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	360.6 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	1112.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	419.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	392.1 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	33.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Furyl)butan-3-one	CC(=O)CCC1=CC=CO1	1696.8	Standard polar	33892256
1-(2-Furyl)butan-3-one	CC(=O)CCC1=CC=CO1	1059.9	Standard non polar	33892256
1-(2-Furyl)butan-3-one	CC(=O)CCC1=CC=CO1	1063.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2-Furyl)butan-3-one,1TMS,isomer #1	CC(=CCC1=CC=CO1)O[Si](C)(C)C	1302.6	Semi standard non polar	33892256
1-(2-Furyl)butan-3-one,1TMS,isomer #1	CC(=CCC1=CC=CO1)O[Si](C)(C)C	1229.0	Standard non polar	33892256
1-(2-Furyl)butan-3-one,1TMS,isomer #2	C=C(CCC1=CC=CO1)O[Si](C)(C)C	1253.0	Semi standard non polar	33892256
1-(2-Furyl)butan-3-one,1TMS,isomer #2	C=C(CCC1=CC=CO1)O[Si](C)(C)C	1248.1	Standard non polar	33892256
1-(2-Furyl)butan-3-one,1TBDMS,isomer #1	CC(=CCC1=CC=CO1)O[Si](C)(C)C(C)(C)C	1533.6	Semi standard non polar	33892256
1-(2-Furyl)butan-3-one,1TBDMS,isomer #1	CC(=CCC1=CC=CO1)O[Si](C)(C)C(C)(C)C	1466.1	Standard non polar	33892256
1-(2-Furyl)butan-3-one,1TBDMS,isomer #2	C=C(CCC1=CC=CO1)O[Si](C)(C)C(C)(C)C	1469.3	Semi standard non polar	33892256
1-(2-Furyl)butan-3-one,1TBDMS,isomer #2	C=C(CCC1=CC=CO1)O[Si](C)(C)C(C)(C)C	1462.6	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-Furyl)butan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-f844fa134d98905da2dc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2-Furyl)butan-3-one 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-Furyl)butan-3-one 10V, Positive-QTOF	splash10-0079-0900000000-1a96e5b805af7d6bc262	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 20V, Positive-QTOF	splash10-00dr-2900000000-16962db0428228f1252c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 40V, Positive-QTOF	splash10-0fkc-9100000000-42497bccda797748e184	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 10V, Negative-QTOF	splash10-000i-0900000000-469cf58b80decd27aafe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 20V, Negative-QTOF	splash10-000i-2900000000-625fcf86adb0652f44b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 40V, Negative-QTOF	splash10-0a4r-9400000000-67ccee3aaaef46b4910f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 10V, Negative-QTOF	splash10-000j-4900000000-30ae2cd724b67e54dbe9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 20V, Negative-QTOF	splash10-014i-9300000000-126cd029b968d141cc4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 40V, Negative-QTOF	splash10-0006-9000000000-421868d9963926df90b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 10V, Positive-QTOF	splash10-0fl9-9300000000-44f65f3c414a72a92806	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 20V, Positive-QTOF	splash10-0006-9000000000-cdeeb2937da20b871884	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2-Furyl)butan-3-one 40V, Positive-QTOF	splash10-0fr6-9000000000-e7f89add47d12bd4a3a7	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB009458

KNApSAcK ID

Not Available

Chemspider ID

12255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12780

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 1-(2-Furyl)butan-3-one (HMDB0032290)

MOL for HMDB0032290 (1-(2-Furyl)butan-3-one)

3D MOL for HMDB0032290 (1-(2-Furyl)butan-3-one)

3D SDF for HMDB0032290 (1-(2-Furyl)butan-3-one)

3D-SDF for HMDB0032290 (1-(2-Furyl)butan-3-one)

PDB for HMDB0032290 (1-(2-Furyl)butan-3-one)

3D PDB for HMDB0032290 (1-(2-Furyl)butan-3-one)

SMILES for HMDB0032290 (1-(2-Furyl)butan-3-one)

INCHI for HMDB0032290 (1-(2-Furyl)butan-3-one)

Structure for HMDB0032290 (1-(2-Furyl)butan-3-one)

3D Structure for HMDB0032290 (1-(2-Furyl)butan-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra