2,5-Dimethyltetrahydrofuran
General Information
| Chemical name | 2,5-Dimethyltetrahydrofuran |
| CAS number | 1003-38-9 |
| Flavouring type | substances |
| FL No. | 13.120 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13855 |
| IUPAC Name | 2,5-dimethyloxolane |
| InChI | InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3 |
| InChI Key | OXMIDRBAFOEOQT-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC(O1)C |
| Molecular Formula | C6H12O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.161 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 53.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 100.089 |
| Exact Mass | 100.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9932 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.7381 |
| P-glycoprotein Substrate | Non-substrate | 0.7546 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8934 |
| Non-inhibitor | 0.9305 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8275 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4866 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8206 |
| CYP450 2D6 Substrate | Non-substrate | 0.8104 |
| CYP450 3A4 Substrate | Non-substrate | 0.6058 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9186 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9473 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8182 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9755 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8916 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8631 |
| Non-inhibitor | 0.9179 | |
| AMES Toxicity | Non AMES toxic | 0.9381 |
| Carcinogens | Non-carcinogens | 0.7079 |
| Fish Toxicity | Low FHMT | 0.8513 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9075 |
| Honey Bee Toxicity | High HBT | 0.7394 |
| Biodegradation | Ready biodegradable | 0.8736 |
| Acute Oral Toxicity | III | 0.6467 |
| Carcinogenicity (Three-class) | Non-required | 0.4547 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5324 | LogS |
| Caco-2 Permeability | 1.4724 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4880 | LD50, mol/kg |
| Fish Toxicity | 2.3465 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3944 | 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