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
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
Physico-Chemical Properties - Experimental
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-1900000000-29474fe8b3469cd48e462017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fzj-9300000000-f9e53e3dfd65a3a6384a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-98e55609634a1fb230092017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-f0d1fd0e93e87f5acf7b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-5900000000-bc4af17a4a0738b07e242017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-2e474e829b518ba4736a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-efbd93a1a83feefc94df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-7900000000-27d740975abbc5dd710f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-9700000000-d018480f2e7db05adc2a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00y0-9600000000-7b6fa02aa6435b8378972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-18150662edbd1892e3cf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-d919d901703fa2e6b26e2021-09-22View Spectrum
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
Processing...
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