| Common Name |
Linaloyl oxide
| Description |
Linaloyl oxide is found in alcoholic beverages. Linaloyl oxide is a flavouring and fragrence ingredient. Linaloyl oxide is present in roselle tea, muscat grapes, lime oil, alfalfa, Riesling wine, grapefruit, yellow passion fruit, apricot, blackberry, blueberry, nectarine, cherimoya, papaya and curuba fruits.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB37133 (Linaloyl oxide)
| Synonyms |
| Value |
Source |
2,2,6-Trimethyl-6-vinyl-tetrahydropyranHMDB
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyranHMDB
2,2,6-Trimethyl-6-vinyltetrahydropyranHMDB
2,6,6-Trimethyl-2-ethenyltetrahydro-2-pyranHMDB
2,6,6-Trimethyl-2-ethenyltetrahydro-2H-pyranHMDB
2,6,6-Trimethyl-2-ethenyltetrahydropyranHMDB
2,6,6-Trimethyl-2-vinyl-tetrahydropyraneHMDB
2,6,6-Trimethyl-2-vinyltetrahydropyranHMDB
2-ethenyltetrahydro-2,6,6-Trimethyl-2H-pyranHMDB
2-ethenyltetrahydro-2,6,6-Trimethylpyran, 9ciHMDB
2-vinyltetrahydro-2,6,6-Trimethyl-2H-pyranHMDB
Dehydroxylinalool oxide aHMDB
FEMA 3735HMDB
tetrahydro-2,2,6-Trimethyl-6-vinyl-2H-pyranHMDB
| Chemical Formlia |
C10H18O
| Average Molecliar Weight |
154.2493
| Monoisotopic Molecliar Weight |
154.135765198
| IUPAC Name |
2-ethenyl-2,6,6-trimethyloxane
| Traditional Name |
2-ethenyl-2,6,6-trimethyloxane
| CAS Registry Number |
7392-19-0
| SMILES |
CC1(C)CCCC(C)(O1)C=C
| InChI Identifier |
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3
| InChI Key |
NETOHYFTCONTDT-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Oxanes
| Direct Parent |
Oxanes
| Alternative Parents |
Oxacyclic compounds
Dialkyl ethers
Hydrocarbon derivatives
| Substituents |
Oxane
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Cell signaling
Fuel and energy storage
Fuel or energy source
Membrane integrity/stability
Nutrient
| Application |
Flavoring Agent
Nutrient
Stabilizers
Surfactants and Emlisifiers
| Cellliar locations |
Extracellliar
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.02 mg/mLALOGPS
logP3.35ALOGPS
logP2.74ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.68 m3·mol-1ChemAxon
Polarizability18.59 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Extracellliar
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB016128
| KNApSAcK ID |
Not Available
| Chemspider ID |
455792
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB37133
| Metagene Link |
HMDB37133
| METLIN ID |
Not Available
| PubChem Compound |
522514
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Givinostat
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 20809131
