Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate |
| CAS number | 6290-17-1 |
| JECFA number | 1715 |
| Flavouring type | substances |
| FL No. | 06.087 |
| 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 | 95392 |
| IUPAC Name | ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate |
| InChI | InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3 |
| InChI Key | GSIXJEIRJVOUFB-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CC1(OCC(O1)C)C |
| Molecular Formula | C9H16O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.223 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 192.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O 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 C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A R A B Q A A A A i A A A F I 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 | 44.8 |
| Monoisotopic Mass | 188.105 |
| Exact Mass | 188.105 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9706 |
| Human Intestinal Absorption | HIA+ | 0.9717 |
| Caco-2 Permeability | Caco2+ | 0.5130 |
| P-glycoprotein Substrate | Non-substrate | 0.5601 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5658 |
| Inhibitor | 0.5101 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8666 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6658 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9031 |
| CYP450 2D6 Substrate | Non-substrate | 0.8533 |
| CYP450 3A4 Substrate | Non-substrate | 0.5641 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7907 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7572 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7483 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7743 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7365 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9902 |
| Non-inhibitor | 0.8363 | |
| AMES Toxicity | AMES toxic | 0.6334 |
| Carcinogens | Non-carcinogens | 0.6588 |
| Fish Toxicity | High FHMT | 0.7862 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9949 |
| Honey Bee Toxicity | High HBT | 0.7653 |
| Biodegradation | Not ready biodegradable | 0.7434 |
| Acute Oral Toxicity | III | 0.7674 |
| Carcinogenicity (Three-class) | Non-required | 0.5517 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4217 | LogS |
| Caco-2 Permeability | 0.6621 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8131 | LD50, mol/kg |
| Fish Toxicity | 1.5859 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6176 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Ketal - Fatty acid ester - Meta-dioxolane - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire