CYCLOHEXANONE DIETHYL KETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CYCLOHEXANONE DIETHYL KETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1670-47-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 74279 |
| IUPAC Name | 1,1-diethoxycyclohexane |
| InChI | InChI=1S/C10H20O2/c1-3-11-10(12-4-2)8-6-5-7-9-10/h3-9H2,1-2H3 |
| InChI Key | MWUDABUKTZAZCX-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1(CCCCC1)OCC |
| Molecular Formula | C10H20O2 |
| Wikipedia | cyclohexanone diethyl ketal |
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 | 4 |
| Complexity | 109.0 |
| 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 w 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 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 Q A A I A A A A i A A A E A A A E A A G A Q 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 | 2.4 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9651 |
| Human Intestinal Absorption | HIA+ | 0.9730 |
| Caco-2 Permeability | Caco2+ | 0.7578 |
| P-glycoprotein Substrate | Non-substrate | 0.6881 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7990 |
| Non-inhibitor | 0.9000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7440 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7971 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8784 |
| CYP450 2D6 Substrate | Non-substrate | 0.8585 |
| CYP450 3A4 Substrate | Non-substrate | 0.5320 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7931 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9197 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8144 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8605 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9558 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8084 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8333 |
| Non-inhibitor | 0.7533 | |
| AMES Toxicity | Non AMES toxic | 0.8513 |
| Carcinogens | Non-carcinogens | 0.7029 |
| Fish Toxicity | Low FHMT | 0.8455 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5245 |
| Honey Bee Toxicity | High HBT | 0.8263 |
| Biodegradation | Not ready biodegradable | 0.7163 |
| Acute Oral Toxicity | III | 0.8280 |
| Carcinogenicity (Three-class) | Non-required | 0.6093 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3966 | LogS |
| Caco-2 Permeability | 1.2546 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6148 | LD50, mol/kg |
| Fish Toxicity | 2.2506 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2789 | 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 homomonocyclic compounds |
| Substituents | Ketal - Hydrocarbon derivative - Aliphatic homomonocyclic 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