Record Information
Version1.0
Creation date2011-05-11 20:51:21 UTC
Update date2015-07-21 06:56:30 UTC
Primary IDFDB021838
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-cis-Linalool 3,7-oxide
DescriptionLinalool oxide III belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review very few articles have been published on Linalool oxide III.
CAS Number24048-52-0
Structure
Thumb
Synonyms
SynonymSource
(+/-)-cis-pyranoid linalool oxideHMDB
(Z)-Pyranoid linalool oxideHMDB
2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-vinyl-, cis- (8ci)HMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-(3R,6R)-rel-2H-pyran-3-olHMDB
6-ethenyltetrahydro-2,2,6-Trimethyl-cis-2H-pyran-3-olHMDB
cis-2,2,6-Trimethyl-6-vinyltetrahydropyran-3-olHMDB
cis-2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyranHMDB
cis-3-Hydroxy-2,2,6-trimethyl-6-vinyltetrahydropyranHMDB
cis-6-ethenyltetrahydro-2,2,6-Trimethylpyran-3-olHMDB
cis-Linalol pyranoxideHMDB
cis-Linalool 3,7-oxideHMDB
cis-Linalool oxide (pyranoid)HMDB
cis-Pyran linalool oxideHMDB
cis-Pyranoid linalool oxideHMDB
Linalool oxide (Z-pyranoid)HMDB
Linalool oxide DHMDB
(+)-cis-2,6,6-Trimethyl-2-vinyl-5-hydroxytetrahydropyranmanual
(+)-Cis-linalol pyranoxidemanual
(+)-cis-Linalool 3,7-oxidemanual
(3R,6R)-Tetrahydro-3-hydroxy-2,2,6-trimethyl-6-vinylpyranmanual
2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, (3R-cis)-manual
2H-Pyran-3-ol, 6-ethenyltetrahydro-2,2,6-trimethyl-, (3R,6R)-manual
2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-vinyl-, (3R,6R)-(+)- (8CI)manual
6-Ethenyltetrahydro-2,2,6-trimethyl-(3R-cis)-2H-pyran-3-olHMDB
6-Ethenyltetrahydro-2,2,6-trimethyl-(3R,6R)-2H-pyran-3-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.58 g/LALOGPS
logP1.68ALOGPS
logP1.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability19.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC name(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol
InChI IdentifierInChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1
InChI KeyBCTBAGTXFYWYMW-SCZZXKLOSA-N
Isomeric SMILESCC1(C)O[C@](C)(CC[C@H]1O)C=C
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Secondary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 10.66%; O 18.80%DFC
Melting PointMp 94-95°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +1.9 (c, 0.5 in CH2Cl2)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MScis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-3a05e06520c8a15bdc8eSpectrum
GC-MScis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-3a05e06520c8a15bdc8eSpectrum
GC-MScis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-3a05e06520c8a15bdc8eSpectrum
GC-MScis-Linalool 3,7-oxide, non-derivatized, GC-MS Spectrumsplash10-05mo-9000000000-3a05e06520c8a15bdc8eSpectrum
Predicted GC-MScis-Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9200000000-82ac429313d987d6c643Spectrum
Predicted GC-MScis-Linalool 3,7-oxide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00or-9820000000-9743b7c8b441a54d7e37Spectrum
Predicted GC-MScis-Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MScis-Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MScis-Linalool 3,7-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-29474fe8b3469cd48e46Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fzj-9300000000-f9e53e3dfd65a3a6384aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-98e55609634a1fb23009Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-f0d1fd0e93e87f5acf7bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-5900000000-bc4af17a4a0738b07e24Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-2e474e829b518ba4736aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-efbd93a1a83feefc94dfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-7900000000-27d740975abbc5dd710fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9700000000-d018480f2e7db05adc2aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00y0-9600000000-7b6fa02aa6435b837897Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-18150662edbd1892e3cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-d919d901703fa2e6b26eSpectrum
NMRNot Available
ChemSpider ID4933976
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6428574
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41630
CRC / DFC (Dictionary of Food Compounds) IDJMV80-X:LJO70-M
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 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