METHYLTHIOMETHYL HEXANOATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | METHYLTHIOMETHYL HEXANOATE |
| CAS number: | 74758-91-1 |
| JECFA number: | 479 |
| FEMA number: | 3880 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/100 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 173312 |
| IUPAC Name | methylsulfanylmethyl hexanoate |
| InChI | InChI=1S/C8H16O2S/c1-3-4-5-6-8(9)10-7-11-2/h3-7H2,1-2H3 |
| InChI Key | NWSZEYNCLKNLMJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=O)OCSC |
| Molecular Formula | C8H16O2S |
| Wikipedia | methylthiomethyl hexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.274 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A g A K C C A A A B A g 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 I A A A A A A A A E A A A A A A G I S 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 | 176.087 |
| Exact Mass | 176.087 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9864 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.7054 |
| P-glycoprotein Substrate | Non-substrate | 0.6769 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8478 |
| Non-inhibitor | 0.8766 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8528 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5565 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8960 |
| CYP450 2D6 Substrate | Non-substrate | 0.8546 |
| CYP450 3A4 Substrate | Non-substrate | 0.6014 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7170 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9218 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9152 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9300 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9069 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8980 |
| Non-inhibitor | 0.8255 | |
| AMES Toxicity | Non AMES toxic | 0.9295 |
| Carcinogens | Non-carcinogens | 0.5283 |
| Fish Toxicity | High FHMT | 0.7898 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5958 |
| Honey Bee Toxicity | High HBT | 0.7483 |
| Biodegradation | Ready biodegradable | 0.8603 |
| Acute Oral Toxicity | III | 0.8102 |
| Carcinogenicity (Three-class) | Non-required | 0.6670 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3862 | LogS |
| Caco-2 Permeability | 1.4157 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1662 | LD50, mol/kg |
| Fish Toxicity | 1.5133 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4196 | 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 - Monothioacetal - Carboxylic acid ester - Sulfenyl compound - 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 esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire