Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:29 UTC
Primary IDFDB016859
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Furanylmethyl butanoate
Description2-Furanylmethyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Furanylmethyl butanoate.
CAS Number623-21-2
Structure
Thumb
Synonyms
SynonymSource
2-Furanylmethyl butanoic acidGenerator
2-Furfuryl butyrateHMDB
2-Furfuryl N-butyrateHMDB
2-Furylmethyl butanoateHMDB
2-Furylmethyl butyrateHMDB
Butanoic acid, 2-furanylmethyl esterHMDB
Butyric acid, furfuryl esterHMDB
Furfuryl butanoateHMDB
Furfuryl butyrateHMDB
Furfuryl N-butyrateHMDB
2-Furanylmethyl butanoatedb_source
2-Furfuryl n-butyratebiospider
Furfuryl n-butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.99 g/LALOGPS
logP2.4ALOGPS
logP1.85ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.64 m³·mol⁻¹ChemAxon
Polarizability17.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H12O3
IUPAC namefuran-2-ylmethyl butanoate
InChI IdentifierInChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
InChI KeyIXISGRHWGVGCAK-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCC1=CC=CO1
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.27%; H 7.19%; O 28.54%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 212.5 oC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-e758b6f3ce7b2e04e1b4Spectrum
GC-MS2-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-5537e430672c9abe4025Spectrum
GC-MS2-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-e758b6f3ce7b2e04e1b4Spectrum
GC-MS2-Furanylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-0f89-9000000000-5537e430672c9abe4025Spectrum
Predicted GC-MS2-Furanylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-34a2253427bab6bd7e14Spectrum
Predicted GC-MS2-Furanylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Furanylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-dd0a68295766db0b7119Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9200000000-f7ddb9c40c5ed3dbe6e9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a049826953811f2cdb72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-7900000000-9d66cec6c3867dc86947Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9300000000-186905b47233f0533c9cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-4d350adbe16f5f4be682Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-f49117e38af460e5545fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-2306a4fd7be216e82abbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9000000000-d43102eac0f21800172cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9300000000-84990ddb843c2a56327fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-9000000000-33494cec71bdb0eb5ad3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-787fc2047132e96dda8fSpectrum
NMRNot Available
ChemSpider ID55114
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61167
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37729
CRC / DFC (Dictionary of Food Compounds) IDHHX61-X:KTO60-Q
EAFUS ID1418
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1040131
SuperScent ID61167
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
grape
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. 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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference