(2,4)-, (3,5)- and (3,6)-DIMETHYL-3-CYCLOHEXENYLCARBALDEHYDE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 27939-60-2 |
| JECFA number: | 1900 |
| FEMA number: | 4505 |
| 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 |
| Tox Monograph: | FAS 64-JECFA 73 |
| Specification: | Compendium of FAO food addtitive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5368103 |
| IUPAC Name | (E)-1-methylsulfanylbut-1-ene |
| InChI | InChI=1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3/b5-4+ |
| InChI Key | QOKMHYUWJKXWOV-SNAWJCMRSA-N |
| Canonical SMILES | CCC=CSC |
| Molecular Formula | C5H10S |
| Wikipedia | (1E)-1-(methylthio)-1-butene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.195 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 39.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g A 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 A Q A A A A A C A C E Q A C C A A A A A A i A A C B C A A A A A A A g A A A I A A A A A A g A A A A A A Q 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 A A A A A A = = |
| Topological Polar Surface Area | 25.3 |
| Monoisotopic Mass | 102.05 |
| Exact Mass | 102.05 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9770 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.7353 |
| P-glycoprotein Substrate | Non-substrate | 0.8073 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9034 |
| Non-inhibitor | 0.9107 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9215 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5000 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8342 |
| CYP450 2D6 Substrate | Non-substrate | 0.8611 |
| CYP450 3A4 Substrate | Non-substrate | 0.7236 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7631 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8708 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9290 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8669 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9851 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6208 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9462 |
| Non-inhibitor | 0.9403 | |
| AMES Toxicity | Non AMES toxic | 0.9324 |
| Carcinogens | Carcinogens | 0.7149 |
| Fish Toxicity | High FHMT | 0.7638 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9385 |
| Honey Bee Toxicity | High HBT | 0.8735 |
| Biodegradation | Not ready biodegradable | 0.9315 |
| Acute Oral Toxicity | III | 0.8494 |
| Carcinogenicity (Three-class) | Non-required | 0.5385 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9456 | LogS |
| Caco-2 Permeability | 1.6100 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9264 | LD50, mol/kg |
| Fish Toxicity | 1.9948 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1862 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Thioenol ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thioenol ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thioenolether - Sulfenyl compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thioenol ethers. These are compounds containing the enol ether functional group, with the formula R3SCR2=CR1. |
From ClassyFire