5-ISOPROPENYL-2-METHYL-2-VINYLTETRAHYDROFURAN (CHEM006195)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:11:08 UTC
Update Date2016-11-09 01:09:41 UTC
Accession NumberCHEM006195
Identification
Common Name5-ISOPROPENYL-2-METHYL-2-VINYLTETRAHYDROFURAN
ClassSmall Molecule
DescriptionTetrahydro-5-isopropenyl-2-methyl-2-vinylfuran is found in alcoholic beverages. Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran is a flavouring ingredient. Tetrahydro-5-isopropenyl-2-methyl-2-vinylfuran is present in coriander oil, clary sage oil, wine, brandy, coffee and muscat grape juice. Also isolated from passionfruit and sour cherry extracts as artifact from terpene alcohol precursors.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Ethenyl-2-methyl-5-(1-methylethenyl)tetrahydrofuranHMDB
2-ethenyltetrahydro-2-Methyl-5-(1-methylethenyl)-furanHMDB
2-ethenyltetrahydro-2-Methyl-5-(1-methylethenyl)furanHMDB
2-ethenyltetrahydro-2-Methyl-5-(1-methylethenyl)furan, 9ciHMDB
2-Methyl-2-vinyl-5-isopropenyltetrahydrofuranHMDB
5-Isopropenyl-2-methyl-2-vinyltetrahydrofuranHMDB
5-Isopropenyl-2-methyl-2-vinyltetrahydrofuran, 9ciHMDB
Anhydrolinalool oxideHMDB
cis-anhydro Linalool oxideHMDB
FEMA 3759HMDB
tetrahydro-5-Isopropenyl-2-methyl-2-vinyl-furanHMDB
Chemical FormulaC10H16O
Average Molecular Mass152.233 g/mol
Monoisotopic Mass152.120 g/mol
CAS Registry Number13679-86-2
IUPAC Name2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane
Traditional Name2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane
SMILESCC(=C)C1CCC(C)(O1)C=C
InChI IdentifierInChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3
InChI KeyXIGFNCYVSHOLIF-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 heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.14 g/LALOGPS
logP3.13ALOGPS
logP2.64ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.14 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gcc-9100000000-678b71bbf9efb6431c11Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6900000000-51c40f876d3722425600Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-9400000000-9ed2458a055c547d2a44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1029-9000000000-79db673cb4383f6bc487Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-e9916707f4f134da1730Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-c0384c80793c49173463Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-9200000000-6a7ad0ccec4cf585b74cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-c373c9eea3cebf186f53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-7900000000-aa789bbf1b115c5bd153Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9000000000-59ebcf323a5558912b12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-58644ffc88688d4544b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000x-9000000000-c7973e4fc3c85173a595Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gdu-9000000000-ce2f92fc37f080237427Spectrum
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 IDHMDB0037172
FooDB IDFDB016168
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55570
ChEBI IDNot Available
PubChem Compound ID61665
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.