1,1-Diethoxyhex-2-ene
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 1,1-Diethoxyhex-2-ene |
| CAS number | 54306-00-2 |
| COE number | 2135 |
| JECFA number | 1383 |
| Flavouring type | substances |
| FL No. | 06.031 |
| 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 | 93366 |
| IUPAC Name | 1,1-diethoxyhex-2-ene |
| InChI | InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3 |
| InChI Key | WMQKYHTZGYIHHD-UHFFFAOYSA-N |
| Canonical SMILES | CCCC=CC(OCC)OCC |
| Molecular Formula | C10H20O2 |
| Wikipedia | (2E)-2-hexenal diethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.268 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C A C w g A M C C A A A B A C A A C B C A A A A A A A g A A A I C A A A A A g Q B A A A I Q A i E A A A g A A M I A 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 = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 172.146 |
| Exact Mass | 172.146 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9590 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.7478 |
| P-glycoprotein Substrate | Non-substrate | 0.7720 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8398 |
| Non-inhibitor | 0.5383 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8851 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3866 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8512 |
| CYP450 2D6 Substrate | Non-substrate | 0.8706 |
| CYP450 3A4 Substrate | Non-substrate | 0.6605 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7739 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9197 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9343 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8932 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9663 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7205 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8188 |
| Non-inhibitor | 0.9511 | |
| AMES Toxicity | Non AMES toxic | 0.7088 |
| Carcinogens | Carcinogens | 0.7117 |
| Fish Toxicity | High FHMT | 0.7937 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9645 |
| Honey Bee Toxicity | High HBT | 0.8550 |
| Biodegradation | Ready biodegradable | 0.5714 |
| Acute Oral Toxicity | III | 0.8784 |
| Carcinogenicity (Three-class) | Non-required | 0.5331 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1260 | LogS |
| Caco-2 Permeability | 1.3919 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0196 | LD50, mol/kg |
| Fish Toxicity | 1.2400 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2421 | 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