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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:38:34 UTC
Update Date2019-07-23 06:23:43 UTC
HMDB IDHMDB0037398
Secondary Accession Numbers
  • HMDB37398
Metabolite Identification
Common Name4-Acetoxy-2-hexyltetrahydrofuran
Description4-Acetoxy-2-hexyltetrahydrofuran, also known as 2-hexyl-4-acetoxytetrahydrofuran or 2-hexyltetrahydrofuran-4-yl acetate, belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. 4-Acetoxy-2-hexyltetrahydrofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Acetoxy-2-hexyltetrahydrofuran is a sweet, floral, and fruity tasting compound. Outside of the human body,. 4-Acetoxy-2-hexyltetrahydrofuran is used as a food additive ("EAFUS: Everything Added to Food in the United States. ").
Structure
Data?1563863023
Synonyms
ValueSource
2-Hexyl-4-acetoxytetrahydrofuranHMDB
2-Hexyltetrahydrofuran-4-yl acetateHMDB
3-Furanol, 5-hexyltetrahydro-, acetateHMDB
5-Hexyltetrahydro-3-furanyl acetateHMDB
5-Hexyloxolan-3-yl acetic acidGenerator
Chemical FormulaC12H22O3
Average Molecular Weight214.3013
Monoisotopic Molecular Weight214.15689457
IUPAC Name5-hexyloxolan-3-yl acetate
Traditional Name5-hexyloxolan-3-yl acetate
CAS Registry Number10039-39-1
SMILES
CCCCCCC1CC(CO1)OC(C)=O
InChI Identifier
InChI=1S/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3
InChI KeyIAJCTZJZXRAPDK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.082 g/LALOGPS
logP3.25ALOGPS
logP2.54ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.37 m³·mol⁻¹ChemAxon
Polarizability25.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9500000000-dba904d61e0632adc971Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-2940000000-f2d595d2dfc0aaa9496cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-4900000000-7b2ccf5c8be89128bcd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-19581c4725ff5295ce80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08mi-8790000000-b84f1938129330bfeb02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9410000000-8bccbdd7af548031c981Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-e90124cc1e0a1ed12903Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016442
KNApSAcK IDNot Available
Chemspider ID55379
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61457
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .