FURFURYL ACETATE (CHEM005775)

Record Information
Version1.0
Creation Date2016-05-19 02:06:26 UTC
Update Date2026-08-24 09:07:28 UTC
Accession NumberCHEM005775
Identification
Common NameFURFURYL ACETATE
ClassSmall Molecule
Description
Furfuryl acetate is found in alcoholic beverages. Furfuryl acetate is a flavouring ingredient. Furfuryl acetate is present in wheat bread, crisp bread, roasted onion, pork liver, beer, rum, cocoa, coffee, roasted filbert, roasted peanut, roasted almond, shoyu, sukiyake, liquorice and Bourbon vanill
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Furfuryl acetic acidGenerator
2-AcetoxymethylfuranHMDB
2-Furanmethanol acetateHMDB
2-Furanmethanol, 2-acetateHMDB
2-Furanmethanol, acetateHMDB
2-Furanmethyl acetateHMDB
2-Furfuryl acetateHMDB
2-Furfuryl-acetateHMDB
2-Furylcarbinyl acetateHMDB
2-Furylmethyl acetateHMDB
Acetic acid furfuryl esterHMDB
Acetic acid furfurylesterHMDB
FEMA 2490HMDB
Furfuryl alcohol, acetateHMDB
Furfuryl-ethanoateHMDB
(Furan-2-yl)methyl acetic acidGenerator
Chemical FormulaC7H8O3
Average Molecular Mass140.137 g/mol
Monoisotopic Mass140.047 g/mol
CAS Registry Number623-17-6
IUPAC Namefuran-2-ylmethyl acetate
Traditional Name2-furanmethanol, acetate
SMILESCC(=O)OCC1=CC=CO1
InChI IdentifierInChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyCKOYRRWBOKMNRG-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.7 g/LALOGPS
logP1.33ALOGPS
logP0.71ChemAxon
logS-0.98ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.42 m³·mol⁻¹ChemAxon
Polarizability13.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034246
FooDB IDFDB012559
Phenol Explorer IDNot Available
KNApSAcK IDC00053185
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21105906
ChEBI IDNot Available
PubChem Compound ID12170
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.