THEASPIRANE (CHEM007654)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:28:38 UTC
Update Date2016-11-09 01:13:38 UTC
Accession NumberCHEM007654
Identification
Common NameTHEASPIRANE
ClassSmall Molecule
DescriptionA norisoprenoid with forumula C13H22O that is a flavour component found in various essential oils such as raspberry oil and passion fruit oil.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Urine
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Oxaspiro-2,6,10,10-tetramethyl[4.5]dec-6-eneChEBI
1-Oxaspiro-[4,5]-2,6,10,10-tetramethyl-6-deceneChEBI
FEMA 3774ChEBI
2,6,6,10-Tetramethyl-1-oxaspiro(4.5)dec-9-eneMeSH
(+/-)-theaspiraneHMDB
1-oxaspiro-2,6,10,10-Tetramethyl(4.5)dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxaspiro(4.5)dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-eneHMDB
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene, 9ciHMDB
2,6,10,10-Tetramethyl-oxa-spiro-dec-6-eneHMDB
6,9-Epoxy-4-megastigmeneHMDB
cis-TheaspiraneHMDB
Theaspirane aHMDB
Theaspirane bHMDB
Theaspirane is IHMDB
Theaspirane is IIHMDB
Theaspirane, IHMDB
Theaspirane, IIHMDB
Chemical FormulaC13H22O
Average Molecular Mass194.313 g/mol
Monoisotopic Mass194.167 g/mol
CAS Registry Number36431-72-8
IUPAC Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
Traditional Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
SMILESCC1CCC2(O1)C(C)=CCCC2(C)C
InChI IdentifierInChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3
InChI KeyGYUZHTWCNKINPY-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
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP4.29ALOGPS
logP3.45ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.99 m³·mol⁻¹ChemAxon
Polarizability23.59 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-2900000000-2bb3f9923b0079e6cd6aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-51e382d753abc3960ba4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000b-5900000000-760acb81cc639794979dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9200000000-a2089cbe51cc1d7f302dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e84c80ad2252bba16792Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6ada400727fc5c863b4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-3900000000-397f259370d23911c81cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-bb6971ce2781807265e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-3a42b716d3f3705e38afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-f5385e4c728494f4972dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-f4ac9f2710ef63610b81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-82ca283a492052b65835Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-3f03637207802e999f02Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036823
FooDB IDFDB015771
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55810
ChEBI ID89598
PubChem Compound ID61953
Kegg Compound IDNot Available
YMDB IDYMDB16086
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24023812
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26321162
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=30372468
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=30577583
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=31233876
6.
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.