2-(METHYLTHIO)METHYL-2-BUTENAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-ETHYLIDENEMETHIONAL |
| Chemical Names: | 2-(METHYLTHIOMETHYL)-2-BUTENAL |
| CAS number: | 40878-72-6 |
| COE number: | 11549 |
| JECFA number: | 470 |
| FEMA number: | 3601 |
| 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.11/99 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57501028 |
| IUPAC Name | (E)-2-(methylsulfanylmethyl)but-2-enal |
| InChI | InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+ |
| InChI Key | IBSLHWQWKUNIJE-ZZXKWVIFSA-N |
| Canonical SMILES | CC=C(CSC)C=O |
| Molecular Formula | C6H10OS |
| Wikipedia | 2-((methylthio)methyl)-2-butenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.205 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 96.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 A C k w A K C A A A A A A i I A i h S g A A A A A A A A B A A C A E A A E A A A A A g A Q A A A A A A A A A A A Y 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 | 42.4 |
| Monoisotopic Mass | 130.045 |
| Exact Mass | 130.045 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9723 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7220 |
| P-glycoprotein Substrate | Non-substrate | 0.6087 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8125 |
| Non-inhibitor | 0.9248 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8438 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4180 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8423 |
| CYP450 2D6 Substrate | Non-substrate | 0.8513 |
| CYP450 3A4 Substrate | Non-substrate | 0.6247 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7271 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9177 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9242 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8907 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9903 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8843 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8946 |
| Non-inhibitor | 0.9537 | |
| AMES Toxicity | Non AMES toxic | 0.6609 |
| Carcinogens | Carcinogens | 0.5905 |
| Fish Toxicity | High FHMT | 0.8129 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8847 |
| Honey Bee Toxicity | High HBT | 0.8602 |
| Biodegradation | Not ready biodegradable | 0.5104 |
| Acute Oral Toxicity | III | 0.7477 |
| Carcinogenicity (Three-class) | Non-required | 0.6869 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4261 | LogS |
| Caco-2 Permeability | 1.7279 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8915 | LD50, mol/kg |
| Fish Toxicity | 0.7715 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1525 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes |
| Direct Parent | Enals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enal - Dialkylthioether - Sulfenyl compound - Thioether - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. |
From ClassyFire