Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:25 UTC
Primary IDFDB016854
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl 2-furoate
DescriptionPropyl 2-furoate, also known as fema 2946 or propyl pyromucate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Propyl 2-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl 2-furoate is a sweet, earthy, and herbal tasting compound.
CAS Number615-10-1
Structure
Thumb
Synonyms
SynonymSource
Propyl 2-furoic acidGenerator
2-Furancarboxylic acid, propyl esterHMDB
2-Furancarboxylic acid, propyl ester (9ci)HMDB
2-Furoic acid, N-propyl esterHMDB
2-Furoic acid, propyl esterHMDB
FEMA 2946HMDB
N-Propyl furoateHMDB
Propyl 2-furancarboxylateHMDB
Propyl furoateHMDB
Propyl pyromucateHMDB
Propyl furan-2-carboxylic acidGenerator
2-Furancarboxylic acid, propyl ester (9CI)biospider
2-Furoic acid, n-propyl esterbiospider
N-propyl furoatebiospider
Propyl 2-furoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility5.34 g/LALOGPS
logP2.23ALOGPS
logP1.92ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.75 m³·mol⁻¹ChemAxon
Polarizability16.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O3
IUPAC namepropyl furan-2-carboxylate
InChI IdentifierInChI=1S/C8H10O3/c1-2-5-11-8(9)7-4-3-6-10-7/h3-4,6H,2,5H2,1H3
InChI KeyHSCVIIISAAEVQT-UHFFFAOYSA-N
Isomeric SMILESCCCOC(=O)C1=CC=CO1
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
Classification
Description belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.33%; H 6.54%; O 31.13%DFC
Melting PointNot Available
Boiling PointBp 211°DFC
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 Indexn20D 1.4737DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ot-9400000000-b53ecd36fdd710dc8fbdJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ot-9400000000-b53ecd36fdd710dc8fbdJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-1317e77b7352ec53a5abJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-66cb4fb7e63651044521JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-55d7188c957957da806fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-92d515507cda1e6e6587JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-ef5809c62b1854cd8c3dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-528b07d8fb5225d13836JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-1b88efc5ff7af1ae6f64JSpectraViewer
ChemSpider ID11487
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11982
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37724
CRC / DFC (Dictionary of Food Compounds) IDBNJ06-U:KTO55-S
EAFUS ID3218
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034111
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.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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