ETHYL 2-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL 2-METHYLBUTYRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7452-79-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24020 |
| IUPAC Name | ethyl 2-methylbutanoate |
| InChI | InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 |
| InChI Key | HCRBXQFHJMCTLF-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)OCC |
| Molecular Formula | C7H14O2 |
| Wikipedia | ethyl 2-methylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.187 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 88.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 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 B A A A A A C A A A E A 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 | 26.3 |
| Monoisotopic Mass | 130.099 |
| Exact Mass | 130.099 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9828 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.7335 |
| P-glycoprotein Substrate | Non-substrate | 0.8234 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8782 |
| Non-inhibitor | 0.6645 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9205 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6421 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8702 |
| CYP450 2D6 Substrate | Non-substrate | 0.9041 |
| CYP450 3A4 Substrate | Non-substrate | 0.6769 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7470 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9233 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9446 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9539 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9760 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8431 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9700 |
| Non-inhibitor | 0.9306 | |
| AMES Toxicity | Non AMES toxic | 0.9261 |
| Carcinogens | Carcinogens | 0.7842 |
| Fish Toxicity | High FHMT | 0.7269 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5120 |
| Honey Bee Toxicity | High HBT | 0.8262 |
| Biodegradation | Ready biodegradable | 0.9003 |
| Acute Oral Toxicity | III | 0.5376 |
| Carcinogenicity (Three-class) | Non-required | 0.5565 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3216 | LogS |
| Caco-2 Permeability | 1.2906 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2415 | LD50, mol/kg |
| Fish Toxicity | 1.6363 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7650 | 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 - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire