2-PENTENYL-4-PROPYL-1,3-OXATHIANE (MIXTURE OF ISOMERS)
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 1094004-39-3 |
| JECFA number: | 1944 |
| FEMA number: | 4526 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | Evaluation is not completed |
| Specs Code: | N |
| Comments: | Additional data are required |
| 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 | 521196 |
| IUPAC Name | oct-2-en-4-one |
| InChI | InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3 |
| InChI Key | FMDLEUPBHMCPQV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=O)C=CC |
| Molecular Formula | C8H14O |
| Wikipedia | 2-octen-4-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.199 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 103.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I C A E A A E g A A B I A A Q A A A A A A g A A I A Y M 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 126.104 |
| Exact Mass | 126.104 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9917 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.8806 |
| P-glycoprotein Substrate | Non-substrate | 0.6783 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7796 |
| Non-inhibitor | 0.8513 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8883 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3614 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8244 |
| CYP450 2D6 Substrate | Non-substrate | 0.8543 |
| CYP450 3A4 Substrate | Non-substrate | 0.6168 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7098 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9545 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9500 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9313 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9776 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7794 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8625 |
| Non-inhibitor | 0.8929 | |
| AMES Toxicity | Non AMES toxic | 0.8895 |
| Carcinogens | Carcinogens | 0.6473 |
| Fish Toxicity | High FHMT | 0.5872 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8749 |
| Honey Bee Toxicity | High HBT | 0.7759 |
| Biodegradation | Ready biodegradable | 0.8787 |
| Acute Oral Toxicity | III | 0.7850 |
| Carcinogenicity (Three-class) | Non-required | 0.7045 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1693 | LogS |
| Caco-2 Permeability | 1.6067 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8276 | LD50, mol/kg |
| Fish Toxicity | 1.9029 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2101 | 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 ketones |
| Direct Parent | Enones |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'. |
From ClassyFire