Record Information
Version1.0
Creation date2010-04-08 22:14:22 UTC
Update date2019-11-26 03:17:30 UTC
Primary IDFDB019452
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(2-Furanyl)-1-butanone
Description1-(2-Furanyl)-1-butanone 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-butanone is a balsamic tasting compound. 1-(2-Furanyl)-1-butanone has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), cocoa and cocoa products, cocoa beans (Theobroma cacao), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 1-(2-furanyl)-1-butanone 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-butanone.
CAS Number4208-57-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.09 g/LALOGPS
logP1.82ALOGPS
logP1.74ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.08 m³·mol⁻¹ChemAxon
Polarizability15.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10O2
IUPAC name1-(furan-2-yl)butan-1-one
InChI IdentifierInChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
InChI KeyGONWJZJNVDRECJ-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)C1=CC=CO1
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
Classification
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-(2-Furanyl)-1-butanone, non-derivatized, GC-MS Spectrumsplash10-01ot-9400000000-f026e1f8c0834d5fe470Spectrum
GC-MS1-(2-Furanyl)-1-butanone, non-derivatized, GC-MS Spectrumsplash10-01ot-9400000000-f026e1f8c0834d5fe470Spectrum
Predicted GC-MS1-(2-Furanyl)-1-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9100000000-aa0ad58bc4fbe07e4a72Spectrum
Predicted GC-MS1-(2-Furanyl)-1-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-3978c51aa2f3629fcd232016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9700000000-933f69010bed4c49e43c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bfdb4f520ce9590a2fb22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-f2c9cbad5c744e3eb50d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5900000000-ea4a89a46241bc4b387a2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9200000000-b436e892415de12b22cb2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3900000000-b8dcbf1bf067a2929d972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-9000000000-aa243d6c34d38fddecbe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9000000000-7890541af323b8a4fe4f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9100000000-f0cf7dc5f6b91405fdbe2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udm-9000000000-09296d1bcf0cd97281012021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-112aba932799e6833f262021-09-23View Spectrum
NMRNot Available
ChemSpider ID198960
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID228588
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39802
CRC / DFC (Dictionary of Food Compounds) IDLZC16-A:LZC16-A
EAFUS ID439
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1583221
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Arabica coffeeExpected but not quantifiedNot AvailableDFC CODES
Cocoa beanExpected but not quantifiedNot AvailableDFC CODES
Robusta coffeeExpected but not quantifiedNot AvailableDFC CODES
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference