Methyl 2-methylbutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl 2-methylbutyrate |
| CAS number | 868-57-5 |
| COE number | 2085 |
| JECFA number | 205 |
| Flavouring type | substances |
| FL No. | 09.483 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 92%; secondary component 5-7% methyl isovalerate |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13357 |
| IUPAC Name | methyl 2-methylbutanoate |
| InChI | InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 |
| InChI Key | OCWLYWIFNDCWRZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)OC |
| Molecular Formula | C6H12O2 |
| Wikipedia | methyl 2-methylbutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 78.6 |
| 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 A 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 A 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 | 116.084 |
| Exact Mass | 116.084 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9848 |
| Human Intestinal Absorption | HIA+ | 0.9903 |
| Caco-2 Permeability | Caco2+ | 0.7425 |
| P-glycoprotein Substrate | Non-substrate | 0.8097 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8760 |
| Non-inhibitor | 0.7167 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9430 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5842 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8539 |
| CYP450 2D6 Substrate | Non-substrate | 0.9085 |
| CYP450 3A4 Substrate | Non-substrate | 0.6836 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8637 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9329 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9551 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9650 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9906 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9024 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9737 |
| Non-inhibitor | 0.9477 | |
| AMES Toxicity | Non AMES toxic | 0.9104 |
| Carcinogens | Carcinogens | 0.7616 |
| Fish Toxicity | High FHMT | 0.5556 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8615 |
| Honey Bee Toxicity | High HBT | 0.8514 |
| Biodegradation | Ready biodegradable | 0.8237 |
| Acute Oral Toxicity | III | 0.7188 |
| Carcinogenicity (Three-class) | Non-required | 0.5333 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8533 | LogS |
| Caco-2 Permeability | 1.4068 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5413 | LD50, mol/kg |
| Fish Toxicity | 2.1571 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0449 | 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 - Methyl 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