2-Ethyl-4-methyl-1,3-dioxolane
General Information
| Chemical name | 2-Ethyl-4-methyl-1,3-dioxolane |
| CAS number | 4359-46-0 |
| Flavouring type | substances |
| FL No. | 06.088 |
| 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 | 92210 |
| IUPAC Name | 2-ethyl-4-methyl-1,3-dioxolane |
| InChI | InChI=1S/C6H12O2/c1-3-6-7-4-5(2)8-6/h5-6H,3-4H2,1-2H3 |
| InChI Key | CSZCLQLJVFLXLI-UHFFFAOYSA-N |
| Canonical SMILES | CCC1OCC(O1)C |
| Molecular Formula | C6H12O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 72.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 w g A M C C 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 R A A A A A A A i A 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 A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 116.084 |
| Exact Mass | 116.084 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9884 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.6175 |
| P-glycoprotein Substrate | Non-substrate | 0.7866 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7612 |
| Non-inhibitor | 0.8324 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8746 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5718 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9019 |
| CYP450 2D6 Substrate | Non-substrate | 0.8514 |
| CYP450 3A4 Substrate | Non-substrate | 0.6507 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6097 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7919 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8953 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7547 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8618 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6987 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9434 |
| Non-inhibitor | 0.8815 | |
| AMES Toxicity | Non AMES toxic | 0.7833 |
| Carcinogens | Non-carcinogens | 0.6559 |
| Fish Toxicity | Low FHMT | 0.8143 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6259 |
| Honey Bee Toxicity | High HBT | 0.7024 |
| Biodegradation | Ready biodegradable | 0.7622 |
| Acute Oral Toxicity | III | 0.8173 |
| Carcinogenicity (Three-class) | Non-required | 0.5166 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6168 | LogS |
| Caco-2 Permeability | 1.0792 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6250 | LD50, mol/kg |
| Fish Toxicity | 2.7009 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2663 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire