Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:28 UTC
Primary IDFDB016858
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Furanylmethyl propanoate
DescriptionFlavouring ingredient
CAS Number623-19-8
Structure
Thumb
Synonyms
SynonymSource
(Furan-2-yl)methyl propanoic acidGenerator
2-Furanmethanol, 2-propanoateHMDB
2-Furanmethanol, propanoateHMDB
2-Furanmethyl propanoateHMDB
2-Furanmethyl propionateHMDB
2-Furfuryl propanoateHMDB
2-Furylmethyl propionateHMDB
FEMA 3346HMDB
Furfuryl alcohol propanoateHMDB
Furfuryl alcohol, propionateHMDB
Furfuryl alcohol, propionate (8ci)HMDB
Furfuryl propanoateHMDB
Furfuryl propionateHMDB
2-Furanylmethyl propanoatedb_source
2-furfuryl propanoatebiospider
Furfuryl alcohol, propionate (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility7.07 g/LALOGPS
logP1.93ALOGPS
logP1.41ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.04 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O3
IUPAC namefuran-2-ylmethyl propanoate
InChI IdentifierInChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
InChI KeyLGBXNZSSTFWRFS-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCC1=CC=CO1
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
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
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 62.33%; H 6.54%; O 31.13%DFC
Melting PointNot Available
Boiling PointBp 195-196°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.11DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-65d409dc02e95b80d2c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-7eef8d64fb68f41e03f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-b8fef861a6e3780fdc0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-727b0e5e56a4e4a79ae1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-8900000000-ea3dbe5c84b5ace53fc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9300000000-529a4d350d72191eeb9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b2cb2116802fc60488aaView in MoNA
ChemSpider ID55113
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61166
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37728
CRC / DFC (Dictionary of Food Compounds) IDHHX61-X:KTO59-W
EAFUS ID1430
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028471
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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference