2,5-DIMETHYLTETRAHYDRO-3-FURYL THIOACETATE, cis and trans isomers
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | S-(2,5-DIMETHYL)TETRAHYDROFURAN-3-YL THIOACETATE |
| CAS number: | 252736-39-3 |
| JECFA number: | 1092 |
| FEMA number: | 3972 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2002 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Comments: | Secondary components do not raise a safety concern. |
| Report: | TRS 913-JECFA 59/81, 111 |
| Tox Monograph: | FAS 50-JECFA 59/299 |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/70 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5986428 |
| IUPAC Name | (2E)-penta-2,4-dienal |
| InChI | InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ |
| InChI Key | PPXGQLMPUIVFRE-ONEGZZNKSA-N |
| Canonical SMILES | C=CC=CC=O |
| Molecular Formula | C5H6O |
| Wikipedia | (2E)-2,4-pentadienal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 82.102 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 72.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 A A A A A A A A A A A A A G g A A A A A A C A C g g A I A A A A A A A C I A C h S g A A A A A A A A A A I C A A A A E A I A A A A A Q A A A A A A A A A A g 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 | 17.1 |
| Monoisotopic Mass | 82.042 |
| Exact Mass | 82.042 |
| 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+ | 0.9810 |
| Human Intestinal Absorption | HIA+ | 0.9882 |
| Caco-2 Permeability | Caco2+ | 0.8095 |
| P-glycoprotein Substrate | Non-substrate | 0.8478 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9438 |
| Non-inhibitor | 0.9721 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9149 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3390 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8450 |
| CYP450 2D6 Substrate | Non-substrate | 0.9249 |
| CYP450 3A4 Substrate | Non-substrate | 0.8028 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8095 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9497 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9709 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9209 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9668 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8891 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9446 |
| Non-inhibitor | 0.9851 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Carcinogens | 0.6695 |
| Fish Toxicity | High FHMT | 0.8970 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9754 |
| Honey Bee Toxicity | High HBT | 0.8389 |
| Biodegradation | Ready biodegradable | 0.5365 |
| Acute Oral Toxicity | I | 0.5145 |
| Carcinogenicity (Three-class) | Non-required | 0.6616 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1629 | LogS |
| Caco-2 Permeability | 1.7041 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0620 | LD50, mol/kg |
| Fish Toxicity | -0.7224 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.7476 | 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 - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - 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