ETHYL 2-ACETYLOCTANOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ETHYL 2-ACETYLOCTANOATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 29214-60-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 121790 |
| IUPAC Name | ethyl 2-acetyloctanoate |
| InChI | InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3 |
| InChI Key | BRGRZPQESQKATK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(C(=O)C)C(=O)OCC |
| Molecular Formula | C12H22O3 |
| Wikipedia | ethyl 2-acetyloctanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 214.305 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Complexity | 199.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 Q S g g A I C C A A A B A A I A I C Q C A A A A A A A A A A A A A E A A A A A A B Y I A A A C A A A E I A A A A A G I y O C 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 = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 214.157 |
| Exact Mass | 214.157 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9794 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.6777 |
| P-glycoprotein Substrate | Non-substrate | 0.6602 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7480 |
| Inhibitor | 0.6817 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8765 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8187 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8830 |
| CYP450 2D6 Substrate | Non-substrate | 0.8818 |
| CYP450 3A4 Substrate | Non-substrate | 0.6283 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6695 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8058 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9108 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8252 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9365 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7975 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9307 |
| Non-inhibitor | 0.8716 | |
| AMES Toxicity | Non AMES toxic | 0.9383 |
| Carcinogens | Carcinogens | 0.5907 |
| Fish Toxicity | High FHMT | 0.9216 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9880 |
| Honey Bee Toxicity | High HBT | 0.7748 |
| Biodegradation | Ready biodegradable | 0.9312 |
| Acute Oral Toxicity | III | 0.7815 |
| Carcinogenicity (Three-class) | Non-required | 0.5626 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5722 | LogS |
| Caco-2 Permeability | 0.9696 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6635 | LD50, mol/kg |
| Fish Toxicity | 0.6984 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0948 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
From ClassyFire