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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:05:22 UTC
Update Date2021-10-13 06:53:09 UTC
HMDB IDHMDB0036023
Secondary Accession Numbers
  • HMDB36023
Metabolite Identification
Common NameEtaspirene
DescriptionEtaspirene belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. Etaspirene is a blackcurrant tasting compound. Based on a literature review very few articles have been published on Etaspirene.
Structure
Data?1563862809
Synonyms
ValueSource
6-Ethyl-2,10,10-trimethyl-1-oxaspiro(4.5)deca-3,6-dieneHMDB
Chemical FormulaC14H22O
Average Molecular Weight206.3239
Monoisotopic Molecular Weight206.167065326
IUPAC Name6-ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene
Traditional Name6-ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene
CAS Registry Number79893-63-3
SMILES
CCC1=CCCC(C)(C)C11OC(C)C=C1
InChI Identifier
InChI=1S/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3
InChI KeyNHJSLVJXXDHDRV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassNot Available
Direct ParentDihydrofurans
Alternative Parents
Substituents
  • Dihydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point272.00 to 274.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.92 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.337 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP10(4.52) g/LALOGPS
logP10(3.84) g/LChemAxon
logS10(-4) g/LALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.4 m³·mol⁻¹ChemAxon
Polarizability24.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.33931661259
DarkChem[M-H]-146.43531661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Etaspirene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-1900000000-c4066d5bf6105a67d3912017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Etaspirene 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 - Etaspirene 10V, Positive-QTOFsplash10-0a4i-1790000000-c0a2d83b88767fb40f4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 20V, Positive-QTOFsplash10-0kur-9720000000-a3dd09e776ad7e9859142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 40V, Positive-QTOFsplash10-1000-9100000000-0e12db14b0d1e9ec833e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 10V, Negative-QTOFsplash10-0a4i-0190000000-72cb89a1513656652f652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 20V, Negative-QTOFsplash10-0a4i-0590000000-2ebc24ae07b153f3c06a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 40V, Negative-QTOFsplash10-0w2a-2900000000-640cbf45570052c3bea02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 10V, Positive-QTOFsplash10-0a4i-1790000000-808c0c0c32dc47bde16f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 20V, Positive-QTOFsplash10-0kai-5900000000-224e84e687ccba0836d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 40V, Positive-QTOFsplash10-0006-9300000000-e6e8e6fa77892389e7ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 10V, Negative-QTOFsplash10-0a4i-0090000000-2d8ac504a1490d38e7ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 20V, Negative-QTOFsplash10-0pb9-0980000000-120174e376a2ac4b996f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Etaspirene 40V, Negative-QTOFsplash10-0f79-1910000000-d05a434970dcb73510032021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB014841
KNApSAcK IDNot Available
Chemspider ID11227545
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22219099
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1456301
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.. .