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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 01:48:43 UTC

Update Date

2023-02-21 17:28:06 UTC

HMDB ID

HMDB0040278

Secondary Accession Numbers

HMDB40278

Metabolite Identification

Common Name

2-Isopropylfuran

Description

2-Isopropylfuran 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-Isopropylfuran has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, fruits, and robusta coffees (Coffea canephora). This could make 2-isopropylfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropylfuran.

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-(1-Methylethyl)furan, 9ci	HMDB

Chemical Formula

C₇H₁₀O

Average Molecular Weight

110.1537

Monoisotopic Molecular Weight

110.073164942

IUPAC Name

2-(propan-2-yl)furan

Traditional Name

2-isopropylfuran

CAS Registry Number

10599-59-4

SMILES

CC(C)C1=CC=CO1

InChI Identifier

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

InChI Key

AFOPCURQYRRFRQ-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: HMDB0040278)
Cell membrane (HMDB: HMDB0040278)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040278)

Source

Exogenous

Food

Food (HMDB: HMDB0040278)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040278)
Coffea (HMDB: HMDB0040278)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040278)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	84.00 to 85.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	425.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.718 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.81 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-2.7	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	1	ChemAxon
Refractivity	32.72 m³·mol⁻¹	ChemAxon
Polarizability	12.72 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]+	121.027	31661259
DarkChem	[M-H]-	117.806	31661259
DeepCCS	[M+H]+	129.791	30932474
DeepCCS	[M-H]-	127.708	30932474
DeepCCS	[M-2H]-	163.31	30932474
DeepCCS	[M+Na]+	137.933	30932474
AllCCS	[M+H]+	119.8	32859911
AllCCS	[M+H-H2O]+	114.8	32859911
AllCCS	[M+NH4]+	124.5	32859911
AllCCS	[M+Na]+	125.8	32859911
AllCCS	[M-H]-	121.7	32859911
AllCCS	[M+Na-2H]-	124.3	32859911
AllCCS	[M+HCOO]-	127.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Isopropylfuran	CC(C)C1=CC=CO1	1020.9	Standard polar	33892256
2-Isopropylfuran	CC(C)C1=CC=CO1	775.3	Standard non polar	33892256
2-Isopropylfuran	CC(C)C1=CC=CO1	768.5	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-Isopropylfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ow-9200000000-ed1b0e568559e1de0732	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Isopropylfuran 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-Isopropylfuran 10V, Positive-QTOF	splash10-03di-0900000000-d93c07c5d6cb1f869ba8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 20V, Positive-QTOF	splash10-03di-6900000000-011a8110be67f7a3ed0c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 40V, Positive-QTOF	splash10-015c-9000000000-23d81604599069dbe6f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 10V, Negative-QTOF	splash10-0a4i-0900000000-c74419c6b4f98f21f5d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 20V, Negative-QTOF	splash10-0a4i-1900000000-3c111f99ae18e5b1f23f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 40V, Negative-QTOF	splash10-02wi-9000000000-76a2f69f49b3efeb7d2c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 10V, Negative-QTOF	splash10-0a4i-0900000000-793dd728af605c3456d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 20V, Negative-QTOF	splash10-0aor-9800000000-e3c9dafae4bb6a94fbd2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 40V, Negative-QTOF	splash10-014i-9000000000-f3f61fb5ab6974a47377	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 10V, Positive-QTOF	splash10-0006-9000000000-3f40fe0e50e235de2567	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 20V, Positive-QTOF	splash10-000x-9000000000-421d2ba27b1e397d4ce3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Isopropylfuran 40V, Positive-QTOF	splash10-052f-9000000000-a3ad00a1e8dbde6d38f3	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

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

FDB019997

KNApSAcK ID

C00056403

Chemspider ID

14675765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12200728

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1119541

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-Isopropylfuran (HMDB0040278)

MOL for HMDB0040278 (2-Isopropylfuran)

3D MOL for HMDB0040278 (2-Isopropylfuran)

3D SDF for HMDB0040278 (2-Isopropylfuran)

3D-SDF for HMDB0040278 (2-Isopropylfuran)

PDB for HMDB0040278 (2-Isopropylfuran)

3D PDB for HMDB0040278 (2-Isopropylfuran)

SMILES for HMDB0040278 (2-Isopropylfuran)

INCHI for HMDB0040278 (2-Isopropylfuran)

Structure for HMDB0040278 (2-Isopropylfuran)

3D Structure for HMDB0040278 (2-Isopropylfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra