Record Information
Version1.0
Creation date2010-04-08 22:08:56 UTC
Update date2018-05-28 23:26:41 UTC
Primary IDFDB010041
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Pentyl-3h-furan-2-one
Description5-Pentyl-3h-furan-2-one belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. 5-Pentyl-3h-furan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Pentyl-3h-furan-2-one is a dairy, fruity, and milky tasting compound.
CAS Number51352-68-2
Structure
Thumb
Synonyms
SynonymSource
(5E)-3,4-Dimethyl-5-pentylidene-oxolan-2-oneHMDB
5-(1-Pentyl)-3H-furan-2-oneHMDB
(5E)-3,4-dimethyl-5-pentylidene-oxolan-2-onebiospider
5-Pentyl-3H-furan-2-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP4.08ALOGPS
logP3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.59 m³·mol⁻¹ChemAxon
Polarizability21.67 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H18O2
IUPAC name(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one
InChI IdentifierInChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7-9H,4-6H2,1-3H3/b10-7+
InChI KeyGKHOOSNEXYJMQR-JXMROGBWSA-N
Isomeric SMILESCCCC\C=C1\OC(=O)C(C)C1C
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
Classification
Description belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
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, Positivesplash10-0a6r-9400000000-0b9149b49c860e41af1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-732c97ddb8f49e0216ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-8900000000-780bd1233c33a52cb708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-9000000000-ca6de220699ee449c7b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-598870246b16f046f539View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-1900000000-278682b21476a11e0baaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dr-9500000000-e4411207da00c0e22629View in MoNA
ChemSpider ID8031356
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9855656
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32463
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2920
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035509
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1577031
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
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  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