Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:26 UTC
Primary IDFDB016855
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexyl 2-furoate
DescriptionFlavouring ingredient
CAS Number39251-86-0
Structure
Thumb
Synonyms
SynonymSource
Hexyl furan-2-carboxylic acidGenerator
2-Furancarboxylic acid, hexyl esterHMDB
FEMA 2571HMDB
Hexyl 2-furancarboxylateHMDB
Hexyl furoateHMDB
Hexyl 2-furoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.074 g/LALOGPS
logP3.53ALOGPS
logP3.25ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability22.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H16O3
IUPAC namehexyl furan-2-carboxylate
InChI IdentifierInChI=1S/C11H16O3/c1-2-3-4-5-8-14-11(12)10-7-6-9-13-10/h6-7,9H,2-5,8H2,1H3
InChI KeyKMLFVAGUWNPADU-UHFFFAOYSA-N
Isomeric SMILESCCCCCCOC(=O)C1=CC=CO1
Average Molecular Weight196.2429
Monoisotopic Molecular Weight196.109944378
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.32%; H 8.22%; O 24.46%DFC
Melting PointNot Available
Boiling PointBp 252°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 1.0170DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9500000000-d4f648bf12a127d40665View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03dj-9500000000-d4f648bf12a127d40665View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-3ee90e0d2333df8f155bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-94d4c40a3f1fa4c47503View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-b8589c688370cfe53ef1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6a41b636776e190726edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-fa8eee9a10321f6e3441View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-775f243640df2ec7617aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-c29cedc65eb1419b76dfView in MoNA
ChemSpider ID55834
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61984
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37725
CRC / DFC (Dictionary of Food Compounds) IDBNJ06-U:KTO56-T
EAFUS ID1680
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005671
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
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  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