(+/-)-ISOBUTYL 3-METHYLTHIOBUTYRATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ISOBUTYL 3-(METHYLTHIO)BUTYRATE, 2-METHYLPROPYL 3-(METHYLTHIO)BUTANOATE, 2-METHYLPROPYL 3-(METHYLTHIO) BUTYRATE |
| CAS number: | 127931-21-9 |
| JECFA number: | 1677 |
| FEMA number: | 4150 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 54281757 |
| IUPAC Name | 2-methylpropyl 3-methylsulfanylbutanoate |
| InChI | InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 |
| InChI Key | RRGSLXQIRFOAEM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)COC(=O)CC(C)SC |
| Molecular Formula | C9H18O2S |
| Wikipedia | (+/-)-isobutyl 3-methylthiobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.301 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 135.0 |
| 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 D Q C k 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 C 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 | 190.103 |
| Exact Mass | 190.103 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9740 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.6276 |
| P-glycoprotein Substrate | Non-substrate | 0.7518 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9054 |
| Non-inhibitor | 0.9547 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9109 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7683 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7889 |
| CYP450 2D6 Substrate | Non-substrate | 0.8723 |
| CYP450 3A4 Substrate | Non-substrate | 0.6149 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7854 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8883 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9073 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9765 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9252 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9886 |
| Non-inhibitor | 0.9254 | |
| AMES Toxicity | Non AMES toxic | 0.8887 |
| Carcinogens | Carcinogens | 0.6096 |
| Fish Toxicity | High FHMT | 0.9601 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5123 |
| Honey Bee Toxicity | High HBT | 0.8820 |
| Biodegradation | Ready biodegradable | 0.5460 |
| Acute Oral Toxicity | III | 0.6413 |
| Carcinogenicity (Three-class) | Non-required | 0.6137 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0943 | LogS |
| Caco-2 Permeability | 1.4336 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9979 | LD50, mol/kg |
| Fish Toxicity | 1.4801 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2576 | 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 - 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 esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire