ETHYL ACETOACETATE ETHYLENEGLYCOL KETAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 6413-10-1 |
| JECFA number: | 1969 |
| FEMA number: | 4477 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/71 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 80865 |
| IUPAC Name | ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate |
| InChI | InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3 |
| InChI Key | XWEOGMYZFCHQNT-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CC1(OCCO1)C |
| Molecular Formula | C8H14O4 |
| Wikipedia | ethyl acetoacetate ethyleneglycol ketal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.196 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 160.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A 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 | 174.089 |
| Exact Mass | 174.089 |
| XLogP3 | None |
| XLogP3-AA | 0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9785 |
| Human Intestinal Absorption | HIA+ | 0.9612 |
| Caco-2 Permeability | Caco2+ | 0.5487 |
| P-glycoprotein Substrate | Non-substrate | 0.5301 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6271 |
| Non-inhibitor | 0.5625 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8078 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7119 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9041 |
| CYP450 2D6 Substrate | Non-substrate | 0.8361 |
| CYP450 3A4 Substrate | Non-substrate | 0.5560 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8091 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8151 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9085 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8105 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8247 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7607 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9805 |
| Non-inhibitor | 0.7936 | |
| AMES Toxicity | Non AMES toxic | 0.7343 |
| Carcinogens | Non-carcinogens | 0.7880 |
| Fish Toxicity | High FHMT | 0.7069 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9973 |
| Honey Bee Toxicity | High HBT | 0.7151 |
| Biodegradation | Not ready biodegradable | 0.5067 |
| Acute Oral Toxicity | III | 0.8142 |
| Carcinogenicity (Three-class) | Non-required | 0.5649 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3312 | LogS |
| Caco-2 Permeability | 0.7140 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5524 | LD50, mol/kg |
| Fish Toxicity | 1.5044 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6684 | 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