2,5-DIETHYLTETRAHYDROFURAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2,5-DIETHYLTETRAHYDROFURAN |
| CAS number: | 41239-48-9 |
| COE number: | 11882 |
| JECFA number: | 1453 |
| FEMA number: | 3743 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/106 |
| Tox Monograph: | FAS 54-JECFA 63/487 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/92 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62913 |
| IUPAC Name | 2,5-diethyloxolane |
| InChI | InChI=1S/C8H16O/c1-3-7-5-6-8(4-2)9-7/h7-8H,3-6H2,1-2H3 |
| InChI Key | YKWLEIXVUHRKEF-UHFFFAOYSA-N |
| Canonical SMILES | CCC1CCC(O1)CC |
| Molecular Formula | C8H16O |
| Wikipedia | 2,5-diethyltetrahydrofuran |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 70.6 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C A A A A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A I A A A A C A A A E A A A A A A G A w I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 128.12 |
| Exact Mass | 128.12 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9889 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.7247 |
| P-glycoprotein Substrate | Non-substrate | 0.6885 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8487 |
| Non-inhibitor | 0.7046 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8089 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4155 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8489 |
| CYP450 2D6 Substrate | Non-substrate | 0.8240 |
| CYP450 3A4 Substrate | Non-substrate | 0.6423 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5775 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8190 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9175 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7529 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9624 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7124 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6658 |
| Non-inhibitor | 0.8317 | |
| AMES Toxicity | Non AMES toxic | 0.9757 |
| Carcinogens | Non-carcinogens | 0.6650 |
| Fish Toxicity | High FHMT | 0.5211 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6693 |
| Honey Bee Toxicity | High HBT | 0.7549 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.8592 |
| Carcinogenicity (Three-class) | Non-required | 0.5638 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0630 | LogS |
| Caco-2 Permeability | 1.1746 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6070 | LD50, mol/kg |
| Fish Toxicity | 1.3311 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3978 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound 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. |
From ClassyFire