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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

2012-09-12 01:48:40 UTC

Update Date

2023-02-21 17:28:06 UTC

HMDB ID

HMDB0040277

Secondary Accession Numbers

HMDB40277

Metabolite Identification

Common Name

2-Propylfuran

Description

2-Propylfuran 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. 2-Propylfuran has been detected, but not quantified in, a few different foods, such as fruits, nuts, and pulses. This could make 2-propylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Propylfuran.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-N-PROPYL furan	HMDB
2-N-Propylfuran	HMDB
2-Propyl-furan	HMDB

Chemical Formula

C₇H₁₀O

Average Molecular Weight

110.1537

Monoisotopic Molecular Weight

110.073164942

IUPAC Name

2-propylfuran

Traditional Name

furan, 2-propyl-

CAS Registry Number

4229-91-8

SMILES

CCCC1=CC=CO1

InChI Identifier

InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

InChI Key

CPLJMYOQYRCCBY-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
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040277)
Cell membrane (HMDB: HMDB0040277)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040277)

Source

Exogenous

Food

Food (HMDB: HMDB0040277)

Pulse

Pulses (FooDB: FOOD00867)

Nut

Nuts (FooDB: FOOD00869)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040277)
Fabaceae (HMDB: HMDB0040277)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040277)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	113.00 to 115.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	368.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.810 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.56 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.28	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.85 m³·mol⁻¹	ChemAxon
Polarizability	12.86 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]+	120.774	31661259
DarkChem	[M-H]-	118.418	31661259
DeepCCS	[M+H]+	129.525	30932474
DeepCCS	[M-H]-	127.597	30932474
DeepCCS	[M-2H]-	163.004	30932474
DeepCCS	[M+Na]+	137.493	30932474
AllCCS	[M+H]+	121.3	32859911
AllCCS	[M+H-H2O]+	116.3	32859911
AllCCS	[M+NH4]+	126.0	32859911
AllCCS	[M+Na]+	127.3	32859911
AllCCS	[M-H]-	124.2	32859911
AllCCS	[M+Na-2H]-	126.8	32859911
AllCCS	[M+HCOO]-	129.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propylfuran	CCCC1=CC=CO1	1029.0	Standard polar	33892256
2-Propylfuran	CCCC1=CC=CO1	812.2	Standard non polar	33892256
2-Propylfuran	CCCC1=CC=CO1	792.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Propylfuran EI-B (Non-derivatized)	splash10-001i-9200000000-b453e821f1891c16b031	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Propylfuran EI-B (Non-derivatized)	splash10-001i-9200000000-b453e821f1891c16b031	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-69c8e0ef060c7c07109f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propylfuran 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-Propylfuran 10V, Positive-QTOF	splash10-03di-0900000000-15e6b428eef2061e3a17	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 20V, Positive-QTOF	splash10-03di-9800000000-1c7af9011a003587ce09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 40V, Positive-QTOF	splash10-0f9f-9000000000-a9b095865c0aa9babc90	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 10V, Negative-QTOF	splash10-0a4i-0900000000-89a858862aafd28243b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 20V, Negative-QTOF	splash10-0a4i-2900000000-0ac32c689a09244a3ff0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 40V, Negative-QTOF	splash10-0fc0-9000000000-8f09dd4b6d447e5c8601	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 10V, Positive-QTOF	splash10-01qc-9200000000-9acb102b5a711185ece9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 20V, Positive-QTOF	splash10-000x-9000000000-64313967c9afcec6b321	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 40V, Positive-QTOF	splash10-0f7x-9000000000-1e2fcd6f093604bbc667	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 10V, Negative-QTOF	splash10-0a4i-2900000000-ad0a6dd462c998990055	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 20V, Negative-QTOF	splash10-0a4i-9800000000-8972d527a827285da44b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylfuran 40V, Negative-QTOF	splash10-0led-9000000000-66e41b0c0154b7c905b9	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

Membrane

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

FDB019996

KNApSAcK ID

C00057389

Chemspider ID

70298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77907

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1049771

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-Propylfuran (HMDB0040277)

MOL for HMDB0040277 (2-Propylfuran)

3D MOL for HMDB0040277 (2-Propylfuran)

3D SDF for HMDB0040277 (2-Propylfuran)

3D-SDF for HMDB0040277 (2-Propylfuran)

PDB for HMDB0040277 (2-Propylfuran)

3D PDB for HMDB0040277 (2-Propylfuran)

SMILES for HMDB0040277 (2-Propylfuran)

INCHI for HMDB0040277 (2-Propylfuran)

Structure for HMDB0040277 (2-Propylfuran)

3D Structure for HMDB0040277 (2-Propylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra