1,1-Dimethoxyethane
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 1,1-Dimethoxyethane |
| CAS number | 534-15-6 |
| COE number | 510 |
| JECFA number | 940 |
| Flavouring type | substances |
| FL No. | 06.015 |
| 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 | 10795 |
| IUPAC Name | 1,1-dimethoxyethane |
| InChI | InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 |
| InChI Key | SPEUIVXLLWOEMJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(OC)OC |
| Molecular Formula | C4H10O2 |
| Wikipedia | 1,1-dimethoxyethane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.122 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 24.7 |
| 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 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 A A C 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 Q 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 A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 90.068 |
| Exact Mass | 90.068 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| 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 | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9693 |
| Human Intestinal Absorption | HIA+ | 0.9737 |
| Caco-2 Permeability | Caco2+ | 0.6661 |
| P-glycoprotein Substrate | Non-substrate | 0.8658 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9558 |
| Non-inhibitor | 0.9564 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9349 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6054 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8345 |
| CYP450 2D6 Substrate | Non-substrate | 0.9141 |
| CYP450 3A4 Substrate | Non-substrate | 0.7025 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9368 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9669 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9682 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9860 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9326 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9610 |
| Non-inhibitor | 0.9771 | |
| AMES Toxicity | Non AMES toxic | 0.8224 |
| Carcinogens | Carcinogens | 0.7048 |
| Fish Toxicity | Low FHMT | 0.8081 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9872 |
| Honey Bee Toxicity | High HBT | 0.8961 |
| Biodegradation | Ready biodegradable | 0.6200 |
| Acute Oral Toxicity | IV | 0.6361 |
| Carcinogenicity (Three-class) | Non-required | 0.5771 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1577 | LogS |
| Caco-2 Permeability | 1.3993 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1733 | LD50, mol/kg |
| Fish Toxicity | 2.9923 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.7008 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. |
From ClassyFire