Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2018-01-23 19:14:21 UTC
Primary IDFDB011129
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(2-Furanyl)-3-buten-2-one
DescriptionPresent in rum and coffee. Flavouring agent. 4-(2-Furanyl)-3-buten-2-one is found in alcoholic beverages and coffee and coffee products.
CAS Number623-15-4
Structure
Thumb
Synonyms
SynonymSource
(3E)-4-(2-Furyl)-3-buten-2-oneHMDB
1-(2-Furyl)but-2-en-3-oneHMDB
2-(3-Oxobutenyl)furanHMDB
2-FuralacetoneHMDB
2-FurfurylideneacetoneHMDB
2-Furfurylideneacetone polymerHMDB
3-Buten-2-one, 4-(2-furanyl)-, homopolymerHMDB
3-Buten-2-one, 4-(2-furanyl)-, polymersHMDB
3-Buten-2-one, 4-(2-furyl)- (6ci,8ci)HMDB
3-Buten-2-one, 4-(2-furyl)-, polymersHMDB
3-Buten-2-one, 4-(2-furyl)-, polymers (8ci)HMDB
4-(2-Furanyl)-3-butene-2-oneHMDB
4-(2-Furyl)-3-buten-2-oneHMDB
4-(2-Furyl)but-3-en-2-oneHMDB
beta -2-FurylideneacetoneHMDB
Fam (monomer)HMDB
Fam polymerHMDB
FEMA 2495HMDB
Furfural acetoneHMDB
FurfuralacetoneHMDB
Furfuralacetone polymerHMDB
Furfuryl acetoneHMDB
Furfurylidene acetone polymerHMDB
FurfurylideneacetoneHMDB
Furfurylideneacetone resinHMDB
MonofurfurylideneacetoneHMDB
Monomer famHMDB
Oramin RHMDB
Oramin special GRHMDB
Poly(monofurfurylideneacetone)HMDB
PolyfurfurylidineacetoneHMDB
trans-FurfurylideneacetoneHMDB
Monofurfurylidene acetoneMeSH
β-2-Furylideneacetonebiospider
3-Buten-2-one, 4-(2-furanyl)-biospider
3-Buten-2-one, 4-(2-furyl)-biospider
3-Buten-2-one, 4-(2-furyl)- (6CI,8CI)biospider
3-Buten-2-one, 4-(2-furyl)-, polymers (8CI)biospider
3-Butene-2-one, 4-(2-furanyl)-biospider
Oramin rbiospider
Trans-furfurylideneacetonebiospider
Predicted Properties
PropertyValueSource
Water Solubility2.07 g/LALOGPS
logP1.42ALOGPS
logP1.53ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.61ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39 m³·mol⁻¹ChemAxon
Polarizability14.17 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H8O2
IUPAC name(3Z)-4-(furan-2-yl)but-3-en-2-one
InChI IdentifierInChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4-
InChI KeyGBKGJMYPQZODMI-PLNGDYQASA-N
Isomeric SMILESCC(=O)\C=C/C1=CC=CO1
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
Classification
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Alpha,beta-unsaturated ketone
  • Furan
  • Enone
  • Acryloyl-group
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.58%; H 5.92%; O 23.50%DFC
Melting Point39.5 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP1.35HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-582fa970f302ae872c23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-1900000000-0b12cf860869ad68f576View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-1900000000-c0377339c39debc4e28fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr7-9000000000-ff851fe15df002beab1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-68bb0e7c93352b3d6402View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4900000000-2e7fef7a7bc6f2bd136fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-9300000000-8d2aaf0806fb4c18f27eView in MoNA
ChemSpider ID1266398
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1549522
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33128
CRC / DFC (Dictionary of Food Compounds) IDFZR43-P:FZR43-P
EAFUS ID1438
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024531
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference