3-MERCAPTO-3-METHYLBUTYL ISOVALERATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 612071-27-9 |
| JECFA number: | 1927 |
| FEMA number: | 4584 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 53425775 |
| IUPAC Name | (3-methyl-3-sulfanylbutyl) 3-methylbutanoate |
| InChI | InChI=1S/C10H20O2S/c1-8(2)7-9(11)12-6-5-10(3,4)13/h8,13H,5-7H2,1-4H3 |
| InChI Key | OECQIVOKDHNGNJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CC(=O)OCCC(C)(C)S |
| Molecular Formula | C10H20O2S |
| Wikipedia | 3-mercapto-3-methylbutyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.328 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 164.0 |
| 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 g w A I C C A A A B A Q 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 C 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 | 27.3 |
| Monoisotopic Mass | 204.118 |
| Exact Mass | 204.118 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.6272 |
| P-glycoprotein Substrate | Non-substrate | 0.6365 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8523 |
| Non-inhibitor | 0.8125 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9142 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7701 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8077 |
| CYP450 2D6 Substrate | Non-substrate | 0.8648 |
| CYP450 3A4 Substrate | Non-substrate | 0.5474 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6953 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8227 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9369 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8523 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9485 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9022 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9880 |
| Non-inhibitor | 0.8689 | |
| AMES Toxicity | Non AMES toxic | 0.8852 |
| Carcinogens | Non-carcinogens | 0.5791 |
| Fish Toxicity | High FHMT | 0.9826 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9982 |
| Honey Bee Toxicity | High HBT | 0.8562 |
| Biodegradation | Not ready biodegradable | 0.7552 |
| Acute Oral Toxicity | III | 0.7412 |
| Carcinogenicity (Three-class) | Non-required | 0.5984 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7635 | LogS |
| Caco-2 Permeability | 1.5253 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8496 | LD50, mol/kg |
| Fish Toxicity | 1.1844 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7797 | 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 - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - 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