METHYL 3-ACETOXY-2-METHYLBUTYRATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL 3-ACETOXY-2-METHYLBUTYRATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 139564-42-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 53436911 |
| IUPAC Name | methyl 3-acetyloxy-2-methylbutanoate |
| InChI | InChI=1S/C8H14O4/c1-5(8(10)11-4)6(2)12-7(3)9/h5-6H,1-4H3 |
| InChI Key | UYUNIPJXXCRQBO-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(C)OC(=O)C)C(=O)OC |
| Molecular Formula | C8H14O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.196 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 176.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 | 174.089 |
| Exact Mass | 174.089 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9658 |
| Human Intestinal Absorption | HIA+ | 0.9405 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.8098 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8525 |
| Non-inhibitor | 0.7384 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9395 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8215 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8611 |
| CYP450 2D6 Substrate | Non-substrate | 0.9172 |
| CYP450 3A4 Substrate | Non-substrate | 0.6633 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9646 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9657 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9669 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9431 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9773 |
| Non-inhibitor | 0.9839 | |
| AMES Toxicity | Non AMES toxic | 0.6297 |
| Carcinogens | Carcinogens | 0.6014 |
| Fish Toxicity | Low FHMT | 0.5391 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9539 |
| Honey Bee Toxicity | High HBT | 0.8628 |
| Biodegradation | Ready biodegradable | 0.8977 |
| Acute Oral Toxicity | III | 0.7788 |
| Carcinogenicity (Three-class) | Non-required | 0.7131 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2770 | LogS |
| Caco-2 Permeability | 0.7744 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0002 | LD50, mol/kg |
| Fish Toxicity | 1.8885 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9021 | 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 - Methyl ester - 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