METHIONAL DIETHYL ACETAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 16630-61-8 |
| JECFA number: | 1940 |
| FEMA number: | 4590 |
| 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 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 85521 |
| IUPAC Name | 1,1-diethoxy-3-methylsulfanylpropane |
| InChI | InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3 |
| InChI Key | FKAZTVDSOBDTFU-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(CCSC)OCC |
| Molecular Formula | C8H18O2S |
| Wikipedia | methional diethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.29 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 72.5 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 A A A A A A A A A A A A G g Q A A A A A C A C 0 w A O C C A A A B A g A A A A A A A A A A A A A A B A A A A A A A A A Q A A A g A A A i A A A A A A A E 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 | 43.8 |
| Monoisotopic Mass | 178.103 |
| Exact Mass | 178.103 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.6898 |
| P-glycoprotein Substrate | Non-substrate | 0.6479 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8208 |
| Non-inhibitor | 0.8820 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8492 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4018 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8775 |
| CYP450 2D6 Substrate | Non-substrate | 0.8395 |
| CYP450 3A4 Substrate | Non-substrate | 0.6123 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8595 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9262 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9279 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8865 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9659 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9058 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7780 |
| Non-inhibitor | 0.7712 | |
| AMES Toxicity | Non AMES toxic | 0.8751 |
| Carcinogens | Carcinogens | 0.5647 |
| Fish Toxicity | High FHMT | 0.7084 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5132 |
| Honey Bee Toxicity | High HBT | 0.7919 |
| Biodegradation | Not ready biodegradable | 0.7051 |
| Acute Oral Toxicity | III | 0.8380 |
| Carcinogenicity (Three-class) | Non-required | 0.6626 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5349 | LogS |
| Caco-2 Permeability | 1.2713 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0633 | LD50, mol/kg |
| Fish Toxicity | 1.5326 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6416 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkylthioether - Sulfenyl compound - Thioether - Acetal - Hydrocarbon derivative - Organosulfur compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire