Methyl 4-(methylthio)butyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl 4-(methylthio)butyrate |
| CAS number | 53053-51-3 |
| COE number | 11526 |
| JECFA number | 474 |
| Flavouring type | substances |
| FL No. | 12.060 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 65425 |
| IUPAC Name | methyl 4-methylsulfanylbutanoate |
| InChI | InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3 |
| InChI Key | HQDLZISNHUMXEA-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)CCCSC |
| Molecular Formula | C6H12O2S |
| Wikipedia | methyl 4-(methylthio)butyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 83.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A B 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 Q A A A A A C A C E w A K C C A A A B A g I A A C Q C A A A A A A A A B A A A A E A A A A A A B A g A A A A A A A E 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 = = |
| Topological Polar Surface Area | 51.6 |
| Monoisotopic Mass | 148.056 |
| Exact Mass | 148.056 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9940 |
| Human Intestinal Absorption | HIA+ | 0.9929 |
| Caco-2 Permeability | Caco2+ | 0.7320 |
| P-glycoprotein Substrate | Non-substrate | 0.7277 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9076 |
| Non-inhibitor | 0.9626 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8475 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6443 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8359 |
| CYP450 2D6 Substrate | Non-substrate | 0.8556 |
| CYP450 3A4 Substrate | Non-substrate | 0.5842 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8133 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9572 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9544 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9860 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9733 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9293 |
| Non-inhibitor | 0.9284 | |
| AMES Toxicity | Non AMES toxic | 0.8981 |
| Carcinogens | Non-carcinogens | 0.5382 |
| Fish Toxicity | Low FHMT | 0.5339 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9126 |
| Honey Bee Toxicity | High HBT | 0.7762 |
| Biodegradation | Ready biodegradable | 0.7494 |
| Acute Oral Toxicity | III | 0.8511 |
| Carcinogenicity (Three-class) | Non-required | 0.7138 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7882 | LogS |
| Caco-2 Permeability | 1.4351 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7868 | LD50, mol/kg |
| Fish Toxicity | 1.6578 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0832 | 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 methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire