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Showing Compound Etaspirene (FDB014841)

Record Information
Version1.0
Creation date2010-04-08 22:11:30 UTC
Update date2015-07-20 23:11:51 UTC
Primary IDFDB014841
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number79893-63-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
6-Ethyl-2,10,10-trimethyl-1-oxaspiro(4.5)deca-3,6-dieneHMDB
1-Oxaspiro(4.5)deca-3,6-diene, 6-ethyl-2,10,10-trimethyl-biospider
Etaspirenedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP4.52ALOGPS
logP3.84ChemAxon
logS-4ALOGPS
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
Chemical FormulaC14H22O
IUPAC name6-ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene
InChI IdentifierInChI=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
Isomeric SMILESCCC1=CCCC(C)(C)C11OC(C)C=C1
Average Molecular Weight206.3239
Monoisotopic Molecular Weight206.167065326
Classification
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

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEtaspirene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03fu-1900000000-c4066d5bf6105a67d391Spectrum
Predicted GC-MSEtaspirene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1790000000-c0a2d83b88767fb40f4d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kur-9720000000-a3dd09e776ad7e9859142016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9100000000-0e12db14b0d1e9ec833e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-72cb89a1513656652f652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0590000000-2ebc24ae07b153f3c06a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w2a-2900000000-640cbf45570052c3bea02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1790000000-808c0c0c32dc47bde16f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kai-5900000000-224e84e687ccba0836d42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-e6e8e6fa77892389e7ef2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-2d8ac504a1490d38e7ad2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-0980000000-120174e376a2ac4b996f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-1910000000-d05a434970dcb73510032021-09-23View Spectrum
NMRNot Available
ChemSpider ID11227545
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22219099
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36023
CRC / DFC (Dictionary of Food Compounds) IDJWQ68-S:JWQ68-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1456301
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
blackcurrant
  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