Butyl ethyl malonate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Butyl ethyl malonate |
| CAS number | 17373-84-1 |
| COE number | 384 |
| JECFA number | 615 |
| Flavouring type | substances |
| FL No. | 09.441 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5140436 |
| IUPAC Name | 3-O-butyl 1-O-ethyl propanedioate |
| InChI | InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3 |
| InChI Key | IHVVZSPWQJWRDV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOC(=O)CC(=O)OCC |
| Molecular Formula | C9H16O4 |
| Wikipedia | butyl ethyl malonate |
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 | 8 |
| Complexity | 165.0 |
| 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 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 F 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 | 188.105 |
| Exact Mass | 188.105 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9675 |
| Human Intestinal Absorption | HIA+ | 0.9564 |
| Caco-2 Permeability | Caco2+ | 0.6246 |
| P-glycoprotein Substrate | Non-substrate | 0.6049 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8383 |
| Non-inhibitor | 0.8719 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8759 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7793 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8928 |
| CYP450 2D6 Substrate | Non-substrate | 0.8901 |
| CYP450 3A4 Substrate | Non-substrate | 0.6541 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8440 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8916 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9089 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8811 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9140 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8841 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9253 |
| Non-inhibitor | 0.8967 | |
| AMES Toxicity | Non AMES toxic | 0.9258 |
| Carcinogens | Non-carcinogens | 0.5271 |
| Fish Toxicity | High FHMT | 0.9629 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9947 |
| Honey Bee Toxicity | High HBT | 0.6907 |
| Biodegradation | Ready biodegradable | 0.8749 |
| Acute Oral Toxicity | III | 0.4598 |
| Carcinogenicity (Three-class) | Non-required | 0.6240 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9194 | LogS |
| Caco-2 Permeability | 0.6720 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5844 | LD50, mol/kg |
| Fish Toxicity | 0.1927 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7080 | 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