| Common Name |
2,5-Diethyltetrahydrofuran
| Description |
(-)-trans-2,5-Diethyltetrahydrofuran is found in herbs and spices. (-)-trans-2,5-Diethyltetrahydrofuran is a constituent of the essential oil of Mentha species.2,5-Diethyltetrahydrofuran belongs to the family of Oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29574 (2,5-Diethyltetrahydrofuran)
| Synonyms |
| Value |
Source |
2,5-diethyltetrahydro-FuranHMDB
2,5-DiethyltetrahydrofuraneHMDB
FEMA 3743HMDB
| Chemical Formlia |
C8H16O
| Average Molecliar Weight |
128.212
| Monoisotopic Molecliar Weight |
128.120115134
| IUPAC Name |
2,5-diethyloxolane
| Traditional Name |
furan, 2,5-diethyltetrahydro-
| CAS Registry Number |
41239-48-9
| SMILES |
CCC1CCC(CC)O1
| InChI Identifier |
InChI=1S/C8H16O/c1-3-7-5-6-8(4-2)9-7/h7-8H,3-6H2,1-2H3
| InChI Key |
YKWLEIXVUHRKEF-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Tetrahydrofurans
| Direct Parent |
Tetrahydrofurans
| Alternative Parents |
Oxacyclic compounds
Dialkyl ethers
Hydrocarbon derivatives
| Substituents |
Tetrahydrofuran
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 |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Liquid
| 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 Solubility0.37 mg/mLALOGPS
logP3.17ALOGPS
logP2.41ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.44 m3·mol-1ChemAxon
Polarizability16.1 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 |
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 |
FDB000730
| KNApSAcK ID |
Not Available
| Chemspider ID |
56637
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29574
| Metagene Link |
HMDB29574
| METLIN ID |
Not Available
| PubChem Compound |
62913
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: JI-101
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: 10493820
