2,4,5-TRIMETHYL-delta-3-OXAZOLINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2,4,5-TRIMETHYL-delta-3-OXAZOLINE |
| CAS number: | 22694-96-8 |
| COE number: | 13039 |
| JECFA number: | 1559 |
| FEMA number: | 3525 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2005 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 934-JECFA 65/64 |
| Tox Monograph: | FAS 56-JECFA 65 |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . R (2007) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31492 |
| IUPAC Name | 2,4,5-trimethyl-2,5-dihydro-1,3-oxazole |
| InChI | InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3 |
| InChI Key | YFSGRMONVCFYTC-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=NC(O1)C)C |
| Molecular Formula | C6H11NO |
| Wikipedia | 2,4,5-trimethyl-3-oxazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 113.16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 120.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i I A A A A A A A A A A A A A A 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 H g A A A A A A C B z h g A Y C A A I A B A A g A Q A g B A Q A A A A A A A A A A A A w A A A A A A A A A A A K 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 | 21.6 |
| Monoisotopic Mass | 113.084 |
| Exact Mass | 113.084 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9861 |
| Human Intestinal Absorption | HIA+ | 0.9931 |
| Caco-2 Permeability | Caco2+ | 0.5659 |
| P-glycoprotein Substrate | Non-substrate | 0.8789 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7966 |
| Non-inhibitor | 0.9454 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8650 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5171 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8162 |
| CYP450 2D6 Substrate | Non-substrate | 0.7962 |
| CYP450 3A4 Substrate | Non-substrate | 0.5361 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6901 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8953 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8948 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8174 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9732 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6974 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9818 |
| Non-inhibitor | 0.9685 | |
| AMES Toxicity | Non AMES toxic | 0.7457 |
| Carcinogens | Non-carcinogens | 0.7513 |
| Fish Toxicity | Low FHMT | 0.9866 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9626 |
| Honey Bee Toxicity | High HBT | 0.5333 |
| Biodegradation | Not ready biodegradable | 0.9380 |
| Acute Oral Toxicity | III | 0.5447 |
| Carcinogenicity (Three-class) | Non-required | 0.4779 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7264 | LogS |
| Caco-2 Permeability | 1.3201 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3846 | LD50, mol/kg |
| Fish Toxicity | 2.6609 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4713 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Oxazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxazoline - Ketimine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds. |
From ClassyFire