Record Information
Version1.0
Creation date2010-04-08 22:12:26 UTC
Update date2018-05-29 01:26:25 UTC
Primary IDFDB016442
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number10039-39-1
Structure
Thumb
Synonyms
SynonymSource
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
4-Acetoxy-2-hexyltetrahydrofurandb_source
5-hexyltetrahydro-3-furanyl Acetatebiospider
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 RuleYesChemAxon
Chemical FormulaC12H22O3
IUPAC name5-hexyloxolan-3-yl acetate
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCC1CC(CO1)OC(C)=O
Average Molecular Weight214.3013
Monoisotopic Molecular Weight214.15689457
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.26%; H 10.35%; O 22.40%DFC
Melting PointNot Available
Boiling PointNot Available
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9500000000-dba904d61e0632adc971JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-2940000000-f2d595d2dfc0aaa9496cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-4900000000-7b2ccf5c8be89128bcd2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-19581c4725ff5295ce80JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08mi-8790000000-b84f1938129330bfeb02JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9410000000-8bccbdd7af548031c981JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-e90124cc1e0a1ed12903JSpectraViewer
ChemSpider ID55379
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61457
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37398
CRC / DFC (Dictionary of Food Compounds) IDKQK79-N:KRF51-H
EAFUS ID1670
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026921
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.
floral
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference