(+/-)-ETHYL 3-ACETOXY-2-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | (+/-)-ETHYL 3-ACETOXY-2-METHYLBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 139564-43-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 263620 |
| IUPAC Name | ethyl 3-acetyloxy-2-methylbutanoate |
| InChI | InChI=1S/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3 |
| InChI Key | KYWLAHNPWLJLDJ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(C)C(C)OC(=O)C |
| Molecular Formula | C9H16O4 |
| Wikipedia | ethyl 3-acetoxy-2-methylbutyrate |
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 | 6 |
| Complexity | 188.0 |
| 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 D R 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 A A B Q A A A A C A A A F I A A A A A A A A A A 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 = = |
| 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 | 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+ | 0.9750 |
| Human Intestinal Absorption | HIA+ | 0.9718 |
| Caco-2 Permeability | Caco2+ | 0.5564 |
| P-glycoprotein Substrate | Non-substrate | 0.7749 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7727 |
| Non-inhibitor | 0.6620 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9249 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8125 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8851 |
| CYP450 2D6 Substrate | Non-substrate | 0.9122 |
| CYP450 3A4 Substrate | Non-substrate | 0.6291 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8912 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8897 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9464 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8964 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9067 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7688 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9767 |
| Non-inhibitor | 0.9586 | |
| AMES Toxicity | Non AMES toxic | 0.8095 |
| Carcinogens | Carcinogens | 0.7029 |
| Fish Toxicity | Low FHMT | 0.5763 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7874 |
| Honey Bee Toxicity | High HBT | 0.8203 |
| Biodegradation | Ready biodegradable | 0.9548 |
| Acute Oral Toxicity | III | 0.8683 |
| Carcinogenicity (Three-class) | Non-required | 0.6222 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3963 | LogS |
| Caco-2 Permeability | 0.6650 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9726 | LD50, mol/kg |
| Fish Toxicity | 1.5596 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8545 | 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 acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire