LINALOOL OXIDE (CHEM006315)

Record Information
Version1.0
Creation Date2016-05-19 02:12:23 UTC
Update Date2026-08-18 02:35:35 UTC
Accession NumberCHEM006315
Identification
Common NameLINALOOL OXIDE
ClassSmall Molecule
Description
Linalyl oxide is found in citrus. Linalyl oxide is isolated from Citrus paradisi (grapefruit), Thea sinensis (tea) and many other sources. Linalyl oxide is a flavouring ingredient.This is the furanoid form of linalool oxide; there are 4 possible stereo-isomers
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,6-Dimethyl-3,6-oxido-7-octen-2-olHMDB
2-(5-Methyl-5-vinyltetrahydro-2-furanyl)-2-propanolHMDB
2-(tetrahydro-5-Methyl-5-vinyl-2-furyl)propan-2-olHMDB
2-Methyl-2-vinyl-5-(1-hydroxy-1-methylethyl)tetrahydrofuranHMDB
2-Methyl-2-vinyl-5-(2-hydroxy-2-propyl)tetrahydrofuranHMDB
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-vinyltetrahydrofuranHMDB
5-ethenyltetrahydro-a,a,5-Trimethyl-2-furanmethanol, 9ciHMDB
5-ethenyltetrahydro-alpha,alpha,5-Trimethyl-2-furanmethanolHMDB
alpha,alpha,5-Trimethyl-5-vinyltetrahydrofurfuryl alcoholHMDB
FEMA 3746HMDB
Furan linalool oxideHMDB
Linalool 3,6-oxideHMDB
Linalool oxideHMDB
tetrahydro-2-Methyl-5-(1-hydroxy-1-methylethyl)-2-vinylfuranHMDB
tetrahydro-alpha,alpha,5-Trimethyl-5-vinylfuran-2-methanolHMDB
Chemical FormulaC10H18O2
Average Molecular Mass170.249 g/mol
Monoisotopic Mass170.131 g/mol
CAS Registry Number60047-17-8
IUPAC Name2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
Traditional Namelinalool oxide
SMILESCC(C)(O)C1CCC(C)(O1)C=C
InChI IdentifierInChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3
InChI KeyBRHDDEIRQPDPMG-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
  • Tertiary alcohol
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility1.5 g/LALOGPS
logP1.51ALOGPS
logP1.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.32ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0035907
FooDB IDFDB014692
Phenol Explorer IDNot Available
KNApSAcK IDC00010335
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20938
ChEBI IDNot Available
PubChem Compound ID22310
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.