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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:38:34 UTC
Update Date2022-03-07 02:55:18 UTC
HMDB IDHMDB0037398
Secondary Accession Numbers
  • HMDB37398
Metabolite Identification
Common Name4-Acetoxy-2-hexyltetrahydrofuran
Description4-Acetoxy-2-hexyltetrahydrofuran 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 a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Acetoxy-2-hexyltetrahydrofuran.
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point275.00 to 276.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.093 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.56431661259
DarkChem[M-H]-148.75431661259
DeepCCS[M+H]+158.27930932474
DeepCCS[M-H]-154.25930932474
DeepCCS[M-2H]-191.83430932474
DeepCCS[M+Na]+167.49830932474
AllCCS[M+H]+153.632859911
AllCCS[M+H-H2O]+149.932859911
AllCCS[M+NH4]+157.232859911
AllCCS[M+Na]+158.232859911
AllCCS[M-H]-156.632859911
AllCCS[M+Na-2H]-157.532859911
AllCCS[M+HCOO]-158.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Acetoxy-2-hexyltetrahydrofuranCCCCCCC1CC(CO1)OC(C)=O2037.7Standard polar33892256
4-Acetoxy-2-hexyltetrahydrofuranCCCCCCC1CC(CO1)OC(C)=O1470.2Standard non polar33892256
4-Acetoxy-2-hexyltetrahydrofuranCCCCCCC1CC(CO1)OC(C)=O1521.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9500000000-dba904d61e0632adc9712017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Positive-QTOFsplash10-066r-2940000000-f2d595d2dfc0aaa9496c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Positive-QTOFsplash10-0ab9-4900000000-7b2ccf5c8be89128bcd22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Positive-QTOFsplash10-052f-9200000000-19581c4725ff5295ce802016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Negative-QTOFsplash10-08mi-8790000000-b84f1938129330bfeb022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Negative-QTOFsplash10-0a4i-9410000000-8bccbdd7af548031c9812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Negative-QTOFsplash10-0a4i-9200000000-e90124cc1e0a1ed129032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Positive-QTOFsplash10-014i-7490000000-c4ff28b1e4db9064c2602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Positive-QTOFsplash10-0a4l-9200000000-1d9be48caa7b56a7f8ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Positive-QTOFsplash10-0006-9000000000-d3f89e755f0eb4601c512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 10V, Negative-QTOFsplash10-0pb9-9510000000-5c6ab1fcd91fc0b668b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 20V, Negative-QTOFsplash10-0a4i-9210000000-0257d89c391e25bd499b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetoxy-2-hexyltetrahydrofuran 40V, Negative-QTOFsplash10-0a4l-9000000000-e93858043018367619af2021-09-22Wishart LabView Spectrum
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 ID171810
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026921
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.. .