2,4-Dimethyl-1,3-dioxolane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2,4-Dimethyl-1,3-dioxolane |
| CAS number | 3390-12-3 |
| JECFA number | 1711 |
| Flavouring type | substances |
| FL No. | 06.077 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 102993 |
| IUPAC Name | 2,4-dimethyl-1,3-dioxolane |
| InChI | InChI=1S/C5H10O2/c1-4-3-6-5(2)7-4/h4-5H,3H2,1-2H3 |
| InChI Key | ROSFUFIOLRQOON-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C |
| Molecular Formula | C5H10O2 |
| Wikipedia | 2,4-dimethyl-1,3-dioxolane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 63.1 |
| 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 w g A M 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 | 102.068 |
| Exact Mass | 102.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9894 |
| Human Intestinal Absorption | HIA+ | 0.9937 |
| Caco-2 Permeability | Caco2+ | 0.6157 |
| P-glycoprotein Substrate | Non-substrate | 0.8051 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8598 |
| Non-inhibitor | 0.9694 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8599 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5275 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8704 |
| CYP450 2D6 Substrate | Non-substrate | 0.8459 |
| CYP450 3A4 Substrate | Non-substrate | 0.6224 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6718 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8991 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9203 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8753 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9584 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8955 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9836 |
| Non-inhibitor | 0.9488 | |
| AMES Toxicity | Non AMES toxic | 0.6968 |
| Carcinogens | Non-carcinogens | 0.7299 |
| Fish Toxicity | Low FHMT | 0.9485 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8174 |
| Honey Bee Toxicity | High HBT | 0.7041 |
| Biodegradation | Ready biodegradable | 0.9314 |
| Acute Oral Toxicity | III | 0.6297 |
| Carcinogenicity (Three-class) | Non-required | 0.5059 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7673 | LogS |
| Caco-2 Permeability | 1.2883 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5586 | LD50, mol/kg |
| Fish Toxicity | 2.9639 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7660 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire