DIETHYL MALONATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ETHYL MALONATE, ETHYL METHANEDICARBOXYLATE, ETHYL PROPANEDIOATE, MALONIC ESTER |
| Chemical Names: | DIETHYL PROPANEDIOATE |
| CAS number: | 105-53-3 |
| COE number: | 2106 |
| JECFA number: | 614 |
| FEMA number: | 2375 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/67 |
| Tox Monograph: | FAS 44-JECFA 53/229 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/42 (2002) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7761 |
| IUPAC Name | diethyl propanedioate |
| InChI | InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 |
| InChI Key | IYXGSMUGOJNHAZ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)CC(=O)OCC |
| Molecular Formula | C7H12O4 |
| Wikipedia | diethyl malonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.169 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 125.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 A A G g A A A A A A C A C 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 A A A Q I A A A C A A A B I 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 160.074 |
| Exact Mass | 160.074 |
| 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+ | 0.9618 |
| Human Intestinal Absorption | HIA+ | 0.9378 |
| Caco-2 Permeability | Caco2+ | 0.5201 |
| P-glycoprotein Substrate | Non-substrate | 0.6875 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8490 |
| Non-inhibitor | 0.9601 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9216 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8085 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8949 |
| CYP450 2D6 Substrate | Non-substrate | 0.9158 |
| CYP450 3A4 Substrate | Non-substrate | 0.6934 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8868 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9199 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8669 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9068 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8125 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9647 |
| Non-inhibitor | 0.9438 | |
| AMES Toxicity | Non AMES toxic | 0.8275 |
| Carcinogens | Carcinogens | 0.6453 |
| Fish Toxicity | High FHMT | 0.7423 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.7269 |
| Biodegradation | Ready biodegradable | 0.8149 |
| Acute Oral Toxicity | IV | 0.6271 |
| Carcinogenicity (Three-class) | Non-required | 0.6261 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7575 | LogS |
| Caco-2 Permeability | 0.4997 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5922 | LD50, mol/kg |
| Fish Toxicity | 1.2239 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8749 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire