2,2,4-TRIMETHYL-1,3-OXACYCLOPENTANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ACETONE PROPYLENE GLYCOL KETAL |
| Chemical Names: | 2,2,4-TRIMETHYL-1,3-DIOXOLANE |
| CAS number: | 1193-11-9 |
| COE number: | 11423 |
| JECFA number: | 929 |
| FEMA number: | 3441 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2001 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 909-JECFA 57/98 |
| Tox Monograph: | FAS 48-JECFA 57/333 |
| Specification: | COMPENDIUM ADDENDUM 9/FNP 52 Add.9/152 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62384 |
| IUPAC Name | 2,2,4-trimethyl-1,3-dioxolane |
| InChI | InChI=1S/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3 |
| InChI Key | ALTFLAPROMVXNX-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)(C)C |
| Molecular Formula | C6H12O2 |
| Wikipedia | 2,2,4-trimethyl-1,3-dioxolane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 88.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A A A A A A S 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 B S g g A I C C A 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 R A A A A A A A i A A A A A A A G 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 | 18.5 |
| Monoisotopic Mass | 116.084 |
| Exact Mass | 116.084 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9840 |
| Human Intestinal Absorption | HIA+ | 0.9894 |
| Caco-2 Permeability | Caco2+ | 0.5784 |
| P-glycoprotein Substrate | Non-substrate | 0.7656 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7619 |
| Non-inhibitor | 0.9311 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8849 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6010 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8602 |
| CYP450 2D6 Substrate | Non-substrate | 0.8397 |
| CYP450 3A4 Substrate | Non-substrate | 0.5166 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7595 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8536 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9309 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8448 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9467 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9060 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9950 |
| Non-inhibitor | 0.9318 | |
| AMES Toxicity | Non AMES toxic | 0.6578 |
| Carcinogens | Non-carcinogens | 0.6673 |
| Fish Toxicity | Low FHMT | 0.9095 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5136 |
| Honey Bee Toxicity | High HBT | 0.7573 |
| Biodegradation | Ready biodegradable | 0.7335 |
| Acute Oral Toxicity | III | 0.6047 |
| Carcinogenicity (Three-class) | Non-required | 0.4946 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5208 | LogS |
| Caco-2 Permeability | 1.2627 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7556 | LD50, mol/kg |
| Fish Toxicity | 2.9576 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0227 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Acetals |
| Direct Parent | Ketals |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Ketal - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
From ClassyFire