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Showing Compound 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol (FDB017063)

Record Information
Version1.0
Creation date2010-04-08 22:12:49 UTC
Update date2019-11-26 03:14:08 UTC
Primary IDFDB017063
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol
Description2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol 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. 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol.
CAS Number53398-90-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-olHMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol, 9ciHMDB
6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro(4.5)decaneHMDB
6-HydroxydihydrotheaspiraneHMDB
FEMA 3549HMDB
1-Oxaspiro(4.5)decan-6-ol, 2,6,10,10-tetramethyl-biospider
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.88ALOGPS
logP2.62ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)13.86ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.75 m³·mol⁻¹ChemAxon
Polarizability24.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H24O2
IUPAC name2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol
InChI IdentifierInChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3
InChI KeyLJOISVFAMDWVFA-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2(O1)C(C)(C)CCCC2(C)O
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
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
  • Tertiary alcohol
  • Cyclic alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.54%; H 11.39%; O 15.07%DFC
Melting PointNot Available
Boiling PointBp16 130°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1DFC
Refractive Indexn20D 1.4840DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pvj-9700000000-1b8ce250830481fb49e5Spectrum
Predicted GC-MS2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0690-9370000000-fc6b0d99287247b019baSpectrum
Predicted GC-MS2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1790000000-1dda34179e3ac281c4962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-7940000000-fa35d3f78796a96c9f5a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9200000000-07e733ab9f54f0a2ef362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-610ccf5d0fd478f6251a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0590000000-ab96414d8872afb26ec52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-6900000000-875670aa8cf5a6f112b62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0940000000-46d64c956031214212de2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-ef2c43eed9a7f728a2762021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0016-9100000000-b04ea04994536376013d2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-6219b5b890267ee5413f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0590000000-80819e511dab5ca4d17e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1950000000-d1885fd324f04ab7bce82021-09-25View Spectrum
NMRNot Available
ChemSpider ID58891
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID65428
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37907
CRC / DFC (Dictionary of Food Compounds) IDKHN47-G:KVY82-K
EAFUS ID1741
Dr. Duke ID6-HYDROXY-DIHYDROTHEASPIRANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).